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	hartrees
Energy at 0K	-2649.645991
Energy at 298.15K	-2649.651523
Nuclear repulsion energy	144.408671

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3135	2.88
2	A'	3248	3107	4.06
3	A'	3182	3045	0.32
4	A'	1691	1617	45.32
5	A'	1422	1360	8.71
6	A'	1289	1233	27.17
7	A'	1026	981	11.42
8	A'	613	587	25.72
9	A'	351	336	0.09
10	A"	981	938	39.62
11	A"	927	886	28.88
12	A"	604	578	13.96

Atom	x (Å)	y (Å)
C1	0.460	-1.110
C2	-0.444	-2.081
Br3	0.000	0.726
H4	1.532	-1.271
H5	-0.119	-3.119
H6	-1.511	-1.885

	C1	C2	Br3	H4	H5	H6
C1		1.3262	1.8936	1.0842	2.0900	2.1181
C2	1.3262		2.8421	2.1355	1.0872	1.0854
Br3	1.8936	2.8421		2.5176	3.8468	3.0172
H4	1.0842	2.1355	2.5176		2.4779	3.1049
H5	2.0900	1.0872	3.8468	2.4779		1.8600
H6	2.1181	1.0854	3.0172	3.1049	1.8600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.667	C1	C2	H6	122.569
C2	C1	Br3	122.971	C2	C1	H4	124.439
Br3	C1	H4	112.590	H5	C2	H6	117.764

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

using model chemistry: B3PW91/6-31G*

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	-0.147
2	C	-0.353
3	Br	-0.095
4	H	0.212
5	H	0.187
6	H	0.197

	x	y	z	Total
	0.244	-1.473	0.000	1.493
CHELPG
AIM
ESP

	x	y	z
x	4.925	0.570	0.000
y	0.570	8.271	0.000
z	0.000	0.000	2.868

<r²>	91.990
(<r²>)^1/2	9.591

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

using model chemistry: B3PW91/6-31G*

States and conformations

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