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	hartrees
Energy at 0K	-2639.507886
Energy at 298.15K	-2639.513490
Nuclear repulsion energy	143.099869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3291	3141	2.59
2	A'	3270	3121	2.15
3	A'	3193	3048	0.02
4	A'	1707	1629	47.89
5	A'	1475	1408	9.14
6	A'	1320	1260	32.15
7	A'	1071	1023	10.10
8	A'	611	584	21.82
9	A'	357	341	0.20
10	A"	1026	980	38.38
11	A"	1005	959	67.19
12	A"	633	604	21.17

Atom	x (Å)	y (Å)
C1	0.458	-1.133
C2	-0.441	-2.100
Br3	0.000	0.735
H4	1.525	-1.299
H5	-0.124	-3.137
H6	-1.504	-1.898

	C1	C2	Br3	H4	H5	H6
C1		1.3197	1.9238	1.0804	2.0868	2.1058
C2	1.3197		2.8690	2.1230	1.0847	1.0825
Br3	1.9238	2.8690		2.5426	3.8745	3.0323
H4	1.0804	2.1230	2.5426		2.4700	3.0883
H5	2.0868	1.0847	3.8745	2.4700		1.8549
H6	2.1058	1.0825	3.0323	3.0883	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	120.119	C1	C2	H6	122.158
C2	C1	Br3	123.312	C2	C1	H4	124.097
Br3	C1	H4	112.591	H5	C2	H6	117.722

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

using model chemistry: mPW1PW91/3-21G

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	-0.508
2	C	-0.387
3	Br	0.142
4	H	0.276
5	H	0.237
6	H	0.240

	x	y	z	Total
	0.205	-1.426	0.000	1.441
CHELPG
AIM
ESP

	x	y	z
x	3.808	0.428	0.000
y	0.428	7.649	0.000
z	0.000	0.000	1.392

<r²>	93.528
(<r²>)^1/2	9.671

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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