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	hartrees
Energy at 0K	-2614.069118
Energy at 298.15K
HF Energy	-2614.069118
Nuclear repulsion energy	88.308217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3084	2981	21.16	117.39	0.00	0.00
2	A₁	1354	1308	25.00	0.36	0.75	0.85
3	A₁	593	573	13.15	21.04	0.28	0.44
4	E	3189	3082	5.52	61.96	0.75	0.86
4	E	3189	3082	5.52	61.96	0.75	0.86
5	E	1493	1442	7.41	10.89	0.75	0.86
5	E	1493	1442	7.41	10.89	0.75	0.86
6	E	974	941	8.11	5.21	0.75	0.86
6	E	974	941	8.11	5.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.539
Br2	0.000	0.000	0.424
H3	0.000	1.033	-1.874
H4	0.895	-0.517	-1.874
H5	-0.895	-0.517	-1.874

	C1	Br2	H3	H4	H5
C1		1.9635	1.0859	1.0859	1.0859
Br2	1.9635		2.5196	2.5196	2.5196
H3	1.0859	2.5196		1.7894	1.7894
H4	1.0859	2.5196	1.7894		1.7894
H5	1.0859	2.5196	1.7894	1.7894

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.946	Br2	C1	H4	107.946
Br2	C1	H5	107.946	H3	C1	H4	110.953
H3	C1	H5	110.953	H4	C1	H5	110.953

All results from a given calculation for CH₃Br (methyl bromide)

using model chemistry: B3LYPultrafine/6-311G*

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	-0.699
2	Br	-0.068
3	H	0.256
4	H	0.256
5	H	0.256

	x	y	z	Total
	0.000	0.000	-1.976	1.976
CHELPG
AIM
ESP

<r²>	49.681
(<r²>)^1/2	7.048

All results from a given calculation for CH3Br (methyl bromide)

using model chemistry: B3LYPultrafine/6-311G*

States and conformations

All results from a given calculation for CH₃Br (methyl bromide)