Helen O. Leung, Mark D. Marshall & Joseph P. Messenger Department of Chemistry Amherst College Supported by the National Science Foundation.

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Helen O. Leung, Mark D. Marshall & Joseph P. Messenger Department of Chemistry Amherst College Supported by the National Science Foundation

2.59 (1) Å (6) Å 19.8 (3)° 2.02 (4) Å (4) Å 41.6 (51)° Leung, H. O.; Marshall, M. D., J. Chem. Phys. 126, (2007). Leung, H. O.; Marshall, M. D., J. Phys. Chem. A, 118, 9783 (2014). “Top” “Side”

1.892 (14) Å (1) Å (4) Å 18.7 (15)° 18.3 (1)° 36.5 (2)° Cole, G. C.; Legon, A. C. Chem. Phys. Lett. 400, Kisiel, Z.; Fowler, P. W.; Legon, A. C. J. Chem. Phys. 93, Cole, G. C.; Legon, A. C. Chem. Phys. Lett. 369, 2003.

2.59 (1) Å (6) Å 19.8 (3)° Leung, H. O.; Marshall, M. D., J. Phys. Chem. A, 118, 9783 (2014). Leung, H.O.; Marshall, M. D.; Feng, F., J. Phys. Chem. A 117, (2013) (4) Å 3.01 (1) Å 58.5 (5)°

Energy (cm -1 ) Gaussian 09 MP2/ G(2d,2p)

 Chirped pulse Fourier transform microwave spectrometer: GHz  Balle-Flygare Fourier transform microwave spectrometer: GHz  Mixture was 1% vinyl chloride and 1% HCl in argon Photo courtesy of Aaron Bozzi, Amherst College Photo courtesy of Jessica Mueller, Amherst College

C 2 H 3 35 Cl-H 35 ClC 2 H 3 37 Cl-H 35 ClC 2 H 3 35 Cl-H 37 ClC 2 H 3 37 Cl-H 37 Cl A / MHz (24) (70) (74) (14) B / MHz (12) (15) (13) (17) C / MHz (11) (98) (10) (13) Highest J6444 Highest K a 2111 Number of transitions Number of a- type transitions Number of b- type transitions 5332 RMS (MHz)

Most abundant CH 2 CH 37 Cl-H 35 ClCH 2 CH 35 Cl-H 37 Cl CH 2 CH 37 Cl-H 37 Cl

Most abundant CH 2 CH 37 Cl-H 35 Cl CH 2 CH 35 Cl-H 37 Cl CH 2 CH 37 Cl-H 37 Cl Hyperfine patterns match

CH 2 CH 35 Cl-H 37 Cl Observed Predicted

C 2 H 3 35 Cl-H 35 ClC 2 H 3 37 Cl-H 35 ClC 2 H 3 35 Cl-H 37 ClC 2 H 3 37 Cl-H 37 Cl A (43) (57) (25) (34) B (26) (30) (14) (26) C (21) (42) (15) (95)  J /10  (96)7.137(43)6.92(20)1.86(10)**  J K /10  (68)  aa (HCl) –41.367(17)–41.953(27)– (72)– (97)  bb (HCl) (14)14.966(18) (84) (93)  cc (HCl) (14)26.987(20) (84) (91) |  ab \ (HCl) 29.59(70)30.6(11)23.39(40)21.19(46)  aa (v.c.) (55) (94) (34) (46)  bb (v.c.)  (14) –42.864(18)– (91)–43.186(11)  cc (v.c.) (11)23.241(14) (75) (81) |  ab \ (v.c.) 25.73(65)19.08(84)*27.05(37)18.40(39) rms / kHz * |  bc \ = 36.0(25)**  J /10  3 =0.395(76)

Assume no efg perturbation upon complexation,  g = angle between HCl and the g inertial axis. aa o bb o cc o

Assume no efg perturbation upon complexation, and principal axis along C–Cl bond.  g = angle between C–Cl bond and the g inertial axis. aa o bb o cc o

2.5989(39) Å (26) Å (15)° (69)°  P cc is over 4 amu Å 2 – complex is not planar  Use quadrupole coupling constants to determine angles  Fit Cl–Cl separation to I a, I b and I c for three isotopologues  RMS = 1.59 amu Å 2

 Nuclear quadrupole coupling hyperfine splitting analyzed for several transitions in three isotopologues in ground tunneling state of vinyl chloride–HCl  Deviations observed in some transitions  Often one half of an asymmetry doublet appears “normal,” while the other can’t be fit  Angular information from quadrupole coupling constants is helpful in structure determination

C 2 H 3 35 Cl-H 35 ClC 2 H 3 37 Cl-H 35 ClC 2 H 3 35 Cl-H 37 ClC 2 H 3 37 Cl-H 37 Cl 3 03 – – – – – – – – – 2 02