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	hartrees
Energy at 0K	-2611.621153
Energy at 298.15K
HF Energy	-2611.621153
Nuclear repulsion energy	88.334337

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	3097	2976	15.66	109.66	0.00	0.00
2	A₁	1344	1291	26.76	1.09	0.61	0.76
3	A₁	596	573	13.56	18.04	0.27	0.42
4	E	3211	3085	3.23	58.69	0.75	0.86
4	E	3211	3085	3.23	58.69	0.75	0.86
5	E	1490	1432	5.14	13.65	0.75	0.86
5	E	1490	1432	5.14	13.65	0.75	0.86
6	E	967	929	5.71	5.98	0.75	0.86
6	E	967	929	5.70	5.98	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	1.036	-1.870
H4	0.897	-0.518	-1.870
H5	-0.897	-0.518	-1.870

	C1	Br2	H3	H4	H5
C1		1.9628	1.0876	1.0876	1.0876
Br2	1.9628		2.5170	2.5170	2.5170
H3	1.0876	2.5170		1.7944	1.7944
H4	1.0876	2.5170	1.7944		1.7944
H5	1.0876	2.5170	1.7944	1.7944

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.724	Br2	C1	H4	107.724
Br2	C1	H5	107.724	H3	C1	H4	111.160
H3	C1	H5	111.160	H4	C1	H5	111.160

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

using model chemistry: B3LYPultrafine/6-31G**

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	-0.335
2	Br	-0.143
3	H	0.160
4	H	0.160
5	H	0.160

	x	y	z	Total
	0.000	0.000	-1.935	1.935
CHELPG
AIM
ESP

<r²>	49.318
(<r²>)^1/2	7.023

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

using model chemistry: B3LYPultrafine/6-31G**

States and conformations

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