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	hartrees
Energy at 0K	-2649.945095
Energy at 298.15K	-2649.950776
HF Energy	-2649.945095
Nuclear repulsion energy	145.143557

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3387	3064	5.09
2	A'	3372	3050	2.86
3	A'	3293	2979	0.85
4	A'	1796	1624	46.44
5	A'	1520	1375	12.75
6	A'	1389	1256	33.97
7	A'	1108	1002	7.38
8	A'	650	588	28.06
9	A'	372	337	0.06
10	A"	1078	975	49.96
11	A"	1078	975	18.41
12	A"	653	591	18.00

Atom	x (Å)	y (Å)
C1	0.453	-1.113
C2	-0.437	-2.070
Br3	0.000	0.724
H4	1.510	-1.278
H5	-0.112	-3.094
H6	-1.492	-1.878

	C1	C2	Br3	H4	H5	H6
C1		1.3078	1.8918	1.0693	2.0600	2.0905
C2	1.3078		2.8285	2.1022	1.0738	1.0719
Br3	1.8918	2.8285		2.5072	3.8194	3.0000
H4	1.0693	2.1022	2.5072		2.4344	3.0612
H5	2.0600	1.0738	3.8194	2.4344		1.8389
H6	2.0905	1.0719	3.0000	3.0612	1.8389

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.426	C1	C2	H6	122.605
C2	C1	Br3	123.227	C2	C1	H4	124.035
Br3	C1	H4	112.738	H5	C2	H6	117.969

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

using model chemistry: HF/daug-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	-0.390
2	C	-1.563
3	Br	-0.032
4	H	0.669
5	H	0.675
6	H	0.640

	x	y	z	Total
	0.218	-1.744	0.000	1.758
CHELPG
AIM
ESP

	x	y	z
x	6.263	0.688	0.000
y	0.688	9.407	0.000
z	0.000	0.000	5.231

<r²>	91.864
(<r²>)^1/2	9.585

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

using model chemistry: HF/daug-cc-pVTZ

States and conformations

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