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	hartrees
Energy at 0K	-2652.140297
Energy at 298.15K	-2652.145835
HF Energy	-2652.140297
Nuclear repulsion energy	144.407388

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3234	3132	2.85
2	A'	3209	3107	3.33
3	A'	3140	3041	0.43
4	A'	1655	1602	50.83
5	A'	1412	1367	10.96
6	A'	1282	1241	27.82
7	A'	1017	985	9.66
8	A'	610	591	26.28
9	A'	341	330	0.05
10	A"	980	949	39.45
11	A"	932	902	22.89
12	A"	601	581	15.35

Atom	x (Å)	y (Å)
C1	0.458	-1.113
C2	-0.442	-2.083
Br3	0.000	0.727
H4	1.527	-1.268
H5	-0.113	-3.116
H6	-1.507	-1.893

	C1	C2	Br3	H4	H5	H6
C1		1.3228	1.8969	1.0806	2.0825	2.1141
C2	1.3228		2.8450	2.1312	1.0842	1.0821
Br3	1.8969	2.8450		2.5129	3.8453	3.0233
H4	1.0806	2.1312	2.5129		2.4709	3.0982
H5	2.0825	1.0842	3.8453	2.4709		1.8546
H6	2.1141	1.0821	3.0233	3.0982	1.8546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.477	C1	C2	H6	122.755
C2	C1	Br3	123.180	C2	C1	H4	124.622
Br3	C1	H4	112.198	H5	C2	H6	117.768

All results from a given calculation for C₂H₃Br (vinyl bromide)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.103
2	C	-0.192
3	Br	-0.062
4	H	0.123
5	H	0.116
6	H	0.118

	x	y	z	Total
	0.239	-1.485	0.000	1.504
CHELPG
AIM
ESP

	x	y	z
x	5.537	0.565	0.000
y	0.565	9.223	0.000
z	0.000	0.000	3.849

<r²>	92.397
(<r²>)^1/2	9.612

All results from a given calculation for C2H3Br (vinyl bromide)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₃Br (vinyl bromide)