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	hartrees
Energy at 0K	-2601.748503
Energy at 298.15K
HF Energy	-2601.748503
Nuclear repulsion energy	88.843974

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	3119	2956	12.22	98.27	0.00	0.01
2	A₁	1407	1334	8.20	1.54	0.62	0.77
3	A₁	649	615	9.50	17.60	0.29	0.44
4	E	3224	3056	2.06	57.92	0.75	0.86
4	E	3224	3056	2.04	57.91	0.75	0.86
5	E	1546	1466	11.46	18.70	0.75	0.86
5	E	1546	1466	11.45	18.70	0.75	0.86
6	E	998	945	10.06	7.03	0.75	0.86
6	E	998	945	10.06	7.03	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.526
Br2	0.000	0.000	0.421
H3	0.000	1.035	-1.865
H4	0.896	-0.517	-1.865
H5	-0.896	-0.517	-1.865

	C1	Br2	H3	H4	H5
C1		1.9472	1.0888	1.0888	1.0888
Br2	1.9472		2.5097	2.5097	2.5097
H3	1.0888	2.5097		1.7919	1.7919
H4	1.0888	2.5097	1.7919		1.7919
H5	1.0888	2.5097	1.7919	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.160	Br2	C1	H4	108.160
Br2	C1	H5	108.160	H3	C1	H4	110.750
H3	C1	H5	110.750	H4	C1	H5	110.750

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

using model chemistry: wB97X-D/3-21G*

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	-0.682
2	Br	-0.085
3	H	0.256
4	H	0.256
5	H	0.256

	x	y	z	Total
	0.000	0.000	-1.817	1.817
CHELPG
AIM
ESP

<r²>	48.835
(<r²>)^1/2	6.988

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

using model chemistry: wB97X-D/3-21G*

States and conformations

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