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	hartrees
Energy at 0K	-2652.252247
Energy at 298.15K	-2652.257788
HF Energy	-2652.252247
Nuclear repulsion energy	144.063103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3232	3127	1.76
2	A'	3209	3105	2.51
3	A'	3142	3040	0.11
4	A'	1657	1603	55.59
5	A'	1409	1363	10.90
6	A'	1282	1241	27.62
7	A'	1021	988	9.09
8	A'	599	580	27.02
9	A'	347	335	0.09
10	A"	976	945	33.04
11	A"	942	912	26.98
12	A"	601	581	16.89

Atom	x (Å)	y (Å)
C1	0.456	-1.120
C2	-0.440	-2.090
Br3	0.000	0.730
H4	1.523	-1.279
H5	-0.112	-3.121
H6	-1.505	-1.901

	C1	C2	Br3	H4	H5	H6
C1		1.3202	1.9060	1.0790	2.0794	2.1103
C2	1.3202		2.8540	2.1245	1.0825	1.0805
Br3	1.9060	2.8540		2.5211	3.8527	3.0314
H4	1.0790	2.1245	2.5211		2.4629	3.0911
H5	2.0794	1.0825	3.8527	2.4629		1.8513
H6	2.1103	1.0805	3.0314	3.0911	1.8513

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.542	C1	C2	H6	122.741
C2	C1	Br3	123.391	C2	C1	H4	124.328
Br3	C1	H4	112.281	H5	C2	H6	117.718

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

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	-0.323
2	C	-0.689
3	Br	-0.008
4	H	0.371
5	H	0.267
6	H	0.383

	x	y	z	Total
	0.219	-1.467	0.000	1.483
CHELPG
AIM
ESP

	x	y	z
x	6.546	0.605	0.000
y	0.605	9.942	0.000
z	0.000	0.000	5.456

<r²>	93.040
(<r²>)^1/2	9.646

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

using model chemistry: B3LYPultrafine/aug-cc-pVTZ

States and conformations

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