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	hartrees
Energy at 0K	-2653.489981
Energy at 298.15K	-2653.495469
HF Energy	-2653.489981
Nuclear repulsion energy	143.730110

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3185	3136	3.15
2	A'	3158	3109	2.81
3	A'	3093	3046	0.49
4	A'	1612	1588	59.78
5	A'	1376	1355	11.05
6	A'	1253	1234	26.54
7	A'	995	980	9.99
8	A'	583	574	28.53
9	A'	341	336	0.14
10	A"	945	930	34.15
11	A"	893	879	24.91
12	A"	583	575	16.80

Atom	x (Å)	y (Å)
C1	0.458	-1.119
C2	-0.443	-2.093
Br3	0.000	0.731
H4	1.530	-1.273
H5	-0.108	-3.127
H6	-1.511	-1.905

	C1	C2	Br3	H4	H5	H6
C1		1.3264	1.9060	1.0836	2.0862	2.1196
C2	1.3264		2.8588	2.1370	1.0870	1.0848
Br3	1.9060	2.8588		2.5211	3.8599	3.0383
H4	1.0836	2.1370	2.5211		2.4747	3.1064
H5	2.0862	1.0870	3.8599	2.4747		1.8611
H6	2.1196	1.0848	3.0383	3.1064	1.8611

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	119.303	C1	C2	H6	122.746
C2	C1	Br3	123.362	C2	C1	H4	124.617
Br3	C1	H4	112.020	H5	C2	H6	117.951

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

using model chemistry: B97D3/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	-0.307
2	C	-0.531
3	Br	-0.018
4	H	0.336
5	H	0.198
6	H	0.323

	x	y	z	Total
	0.222	-1.423	0.000	1.440
CHELPG
AIM
ESP

	x	y	z
x	6.669	0.602	0.000
y	0.602	10.171	0.000
z	0.000	0.000	5.548

<r²>	93.238
(<r²>)^1/2	9.656

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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