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	hartrees
Energy at 0K	-2647.339585
Energy at 298.15K	-2647.345264
HF Energy	-2647.339585
Nuclear repulsion energy	144.908081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3441	3092	8.64
2	A'	3428	3080	2.74
3	A'	3347	3007	2.10
4	A'	1832	1646	35.00
5	A'	1541	1385	11.37
6	A'	1401	1258	40.00
7	A'	1118	1005	7.99
8	A'	643	578	30.40
9	A'	376	338	0.14
10	A"	1092	981	65.09
11	A"	1084	974	5.80
12	A"	659	592	13.86

Atom	x (Å)	y (Å)
C1	0.457	-1.115
C2	-0.440	-2.071
Br3	0.000	0.725
H4	1.515	-1.280
H5	-0.125	-3.099
H6	-1.495	-1.873

	C1	C2	Br3	H4	H5	H6
C1		1.3112	1.8958	1.0708	2.0678	2.0944
C2	1.3112		2.8302	2.1092	1.0754	1.0735
Br3	1.8958	2.8302		2.5134	3.8260	2.9971
H4	1.0708	2.1092	2.5134		2.4491	3.0682
H5	2.0678	1.0754	3.8260	2.4491		1.8389
H6	2.0944	1.0735	2.9971	3.0682	1.8389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.764	C1	C2	H6	122.552
C2	C1	Br3	122.845	C2	C1	H4	124.308
Br3	C1	H4	112.847	H5	C2	H6	117.684

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

using model chemistry: HF/6-31G*

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	-0.157
2	C	-0.357
3	Br	-0.130
4	H	0.235
5	H	0.199
6	H	0.211

	x	y	z	Total
	0.245	-1.794	0.000	1.810
CHELPG
AIM
ESP

	x	y	z
x	4.864	0.692	-0.002
y	0.692	8.034	0.006
z	-0.002	0.006	2.804

<r²>	91.704
(<r²>)^1/2	9.576

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

using model chemistry: HF/6-31G*

States and conformations

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