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	hartrees
Energy at 0K	-2652.101758
Energy at 298.15K	-2652.107289
Nuclear repulsion energy	144.143774

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3269	3155	0.72
2	A'	3227	3114	3.49
3	A'	3162	3051	0.01
4	A'	1675	1616	51.12
5	A'	1378	1330	7.90
6	A'	1261	1217	24.53
7	A'	1004	969	12.05
8	A'	618	596	25.35
9	A'	347	335	0.10
10	A"	966	933	37.61
11	A"	914	882	22.02
12	A"	596	575	14.46

Atom	x (Å)	y (Å)
C1	0.457	-1.110
C2	-0.443	-2.087
Br3	0.000	0.728
H4	1.537	-1.270
H5	-0.103	-3.126
H6	-1.518	-1.895

	C1	C2	Br3	H4	H5	H6
C1		1.3289	1.8941	1.0915	2.0927	2.1254
C2	1.3289		2.8498	2.1424	1.0934	1.0916
Br3	1.8941	2.8498		2.5209	3.8556	3.0303
H4	1.0915	2.1424	2.5209		2.4772	3.1182
H5	2.0927	1.0934	3.8556	2.4772		1.8755
H6	2.1254	1.0916	3.0303	3.1182	1.8755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.205	C1	C2	H6	122.527
C2	C1	Br3	123.351	C2	C1	H4	124.245
Br3	C1	H4	112.404	H5	C2	H6	118.268

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.173
2	C	0.011
3	Br	-0.043
4	H	0.079
5	H	0.064
6	H	0.062

	x	y	z	Total
	0.233	-1.384	0.000	1.403
CHELPG
AIM
ESP

	x	y	z
x	4.822	0.543	0.000
y	0.543	8.432	0.000
z	0.000	0.000	2.695

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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