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	hartrees
Energy at 0K	-2611.989906
Energy at 298.15K
HF Energy	-2611.989906
Nuclear repulsion energy	89.146299

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	3249	2938	34.53	117.68	0.00	0.01
2	A₁	1477	1336	47.26	0.44	0.10	0.18
3	A₁	641	580	26.42	32.67	0.30	0.46
4	E	3358	3037	8.34	66.32	0.75	0.86
4	E	3358	3037	8.34	66.32	0.75	0.86
5	E	1612	1458	5.56	10.85	0.75	0.86
5	E	1612	1458	5.56	10.85	0.75	0.86
6	E	1061	960	6.01	4.81	0.75	0.86
6	E	1061	960	6.01	4.81	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.525
Br2	0.000	0.000	0.420
H3	0.000	1.024	-1.855
H4	0.887	-0.512	-1.855
H5	-0.887	-0.512	-1.855

	C1	Br2	H3	H4	H5
C1		1.9451	1.0761	1.0761	1.0761
Br2	1.9451		2.4952	2.4952	2.4952
H3	1.0761	2.4952		1.7740	1.7740
H4	1.0761	2.4952	1.7740		1.7740
H5	1.0761	2.4952	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.868	Br2	C1	H4	107.868
Br2	C1	H5	107.868	H3	C1	H4	111.026
H3	C1	H5	111.026	H4	C1	H5	111.026

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

using model chemistry: HF/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	-0.675
2	Br	-0.103
3	H	0.259
4	H	0.259
5	H	0.259

	x	y	z	Total
	0.000	0.000	-2.221	2.221
CHELPG
AIM
ESP

<r²>	49.056
(<r²>)^1/2	7.004

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

using model chemistry: HF/6-311G*

States and conformations

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