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	hartrees
Energy at 0K	-2611.082400
Energy at 298.15K
HF Energy	-2610.991807
Nuclear repulsion energy	88.570215

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	3139	2978	15.95	101.51	0.00	0.01
2	A₁	1380	1309	27.65	1.02	0.66	0.79
3	A₁	610	579	13.72	18.77	0.27	0.42
4	E	3252	3086	2.91	58.17	0.75	0.86
4	E	3252	3086	2.91	58.17	0.75	0.86
5	E	1529	1450	5.21	13.87	0.75	0.86
5	E	1529	1450	5.21	13.87	0.75	0.86
6	E	988	937	5.66	6.30	0.75	0.86
6	E	988	937	5.66	6.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.534
Br2	0.000	0.000	0.423
H3	0.000	1.034	-1.866
H4	0.896	-0.517	-1.866
H5	-0.896	-0.517	-1.866

	C1	Br2	H3	H4	H5
C1		1.9568	1.0863	1.0863	1.0863
Br2	1.9568		2.5114	2.5114	2.5114
H3	1.0863	2.5114		1.7918	1.7918
H4	1.0863	2.5114	1.7918		1.7918
H5	1.0863	2.5114	1.7918	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.777	Br2	C1	H4	107.777
Br2	C1	H5	107.777	H3	C1	H4	111.111
H3	C1	H5	111.111	H4	C1	H5	111.111

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

using model chemistry: B2PLYP=FULLultrafine/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	-0.467
2	Br	-0.144
3	H	0.204
4	H	0.204
5	H	0.204

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

<r²>	49.232
(<r²>)^1/2	7.017

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

using model chemistry: B2PLYP=FULLultrafine/6-31G*

States and conformations

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