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	hartrees
Energy at 0K	-2614.080128
Energy at 298.15K
HF Energy	-2614.080128
Nuclear repulsion energy	88.565830

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	3079	2978	15.50	131.73	0.00	0.00
2	A₁	1332	1288	18.13	1.78	0.17	0.28
3	A₁	597	577	12.20	24.02	0.18	0.30
4	E	3183	3078	1.37	51.94	0.75	0.86
4	E	3183	3078	1.37	51.94	0.75	0.86
5	E	1479	1430	5.95	3.58	0.75	0.86
5	E	1479	1430	5.95	3.58	0.75	0.86
6	E	964	932	3.79	0.48	0.75	0.86
6	E	964	932	3.79	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.535
Br2	0.000	0.000	0.423
H3	0.000	1.032	-1.864
H4	0.894	-0.516	-1.864
H5	-0.894	-0.516	-1.864

	C1	Br2	H3	H4	H5
C1		1.9585	1.0833	1.0833	1.0833
Br2	1.9585		2.5093	2.5093	2.5093
H3	1.0833	2.5093		1.7878	1.7878
H4	1.0833	2.5093	1.7878		1.7878
H5	1.0833	2.5093	1.7878	1.7878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.660	Br2	C1	H4	107.660
Br2	C1	H5	107.660	H3	C1	H4	111.220
H3	C1	H5	111.220	H4	C1	H5	111.220

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.437
2	Br	-0.111
3	H	0.183
4	H	0.183
5	H	0.183

	x	y	z	Total
	0.000	0.000	-1.939	1.939
CHELPG
AIM
ESP

<r²>	49.529
(<r²>)^1/2	7.038

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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