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	hartrees
Energy at 0K	-2649.175760
Energy at 298.15K	-2649.181220
HF Energy	-2649.175760
Nuclear repulsion energy	143.546394

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3198	3146	2.89
2	A'	3163	3111	3.98
3	A'	3105	3054	0.17
4	A'	1633	1606	48.92
5	A'	1378	1355	8.27
6	A'	1248	1228	25.86
7	A'	992	975	11.89
8	A'	592	583	25.71
9	A'	340	335	0.13
10	A"	941	926	37.48
11	A"	869	854	26.48
12	A"	584	575	13.32

Atom	x (Å)	y (Å)
C1	0.463	-1.116
C2	-0.447	-2.094
Br3	0.000	0.731
H4	1.543	-1.276
H5	-0.117	-3.138
H6	-1.522	-1.898

	C1	C2	Br3	H4	H5	H6
C1		1.3357	1.9036	1.0923	2.1038	2.1332
C2	1.3357		2.8599	2.1517	1.0949	1.0930
Br3	1.9036	2.8599		2.5312	3.8706	3.0373
H4	1.0923	2.1517	2.5312		2.4951	3.1277
H5	2.1038	1.0949	3.8706	2.4951		1.8742
H6	2.1332	1.0930	3.0373	3.1277	1.8742

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.560	C1	C2	H6	122.568
C2	C1	Br3	123.018	C2	C1	H4	124.496
Br3	C1	H4	112.485	H5	C2	H6	117.872

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

using model chemistry: PBEPBEultrafine/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	-0.132
2	C	-0.326
3	Br	-0.086
4	H	0.192
5	H	0.172
6	H	0.180

	x	y	z	Total
	0.245	-1.361	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	4.999	0.543	-0.003
y	0.543	8.502	0.006
z	-0.003	0.006	2.893

<r²>	92.953
(<r²>)^1/2	9.641

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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