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	hartrees
Energy at 0K	-2639.742243
Energy at 298.15K	-2639.747839
Nuclear repulsion energy	144.605851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3285	3119	2.34
2	A'	3253	3089	3.37
3	A'	3190	3029	0.01
4	A'	1690	1605	42.71
5	A'	1466	1392	9.90
6	A'	1329	1262	23.48
7	A'	1070	1016	12.08
8	A'	639	607	20.53
9	A'	356	338	0.06
10	A"	1008	958	37.43
11	A"	979	930	57.91
12	A"	618	587	18.17

Atom	x (Å)	y (Å)
C1	0.460	-1.109
C2	-0.443	-2.078
Br3	0.000	0.725
H4	1.529	-1.274
H5	-0.127	-3.116
H6	-1.506	-1.875

	C1	C2	Br3	H4	H5	H6
C1		1.3239	1.8917	1.0818	2.0905	2.1102
C2	1.3239		2.8382	2.1295	1.0849	1.0828
Br3	1.8917	2.8382		2.5170	3.8435	3.0054
H4	1.0818	2.1295	2.5170		2.4770	3.0945
H5	2.0905	1.0849	3.8435	2.4770		1.8553
H6	2.1102	1.0828	3.0054	3.0945	1.8553

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	120.095	C1	C2	H6	122.188
C2	C1	Br3	122.946	C2	C1	H4	124.242
Br3	C1	H4	112.812	H5	C2	H6	117.717

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

using model chemistry: mPW1PW91/3-21G*

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	-0.277
2	C	-0.429
3	Br	-0.031
4	H	0.261
5	H	0.234
6	H	0.241

	x	y	z	Total
	0.209	-1.305	0.000	1.322
CHELPG
AIM
ESP

	x	y	z
x	4.488	0.570	0.000
y	0.570	7.827	0.000
z	0.000	0.000	2.278

<r²>	91.781
(<r²>)^1/2	9.580

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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