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	hartrees
Energy at 0K	-2614.090851
Energy at 298.15K
HF Energy	-2614.090851
Nuclear repulsion energy	89.360093

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	3091	3091	16.90	130.54	0.00	0.00
2	A₁	1350	1350	15.06	1.49	0.15	0.26
3	A₁	639	639	10.87	22.41	0.17	0.30
4	E	3201	3201	1.34	49.69	0.75	0.86
4	E	3201	3201	1.34	49.71	0.75	0.86
5	E	1484	1484	6.71	3.65	0.75	0.86
5	E	1484	1484	6.72	3.65	0.75	0.86
6	E	976	976	4.17	0.48	0.75	0.86
6	E	976	976	4.17	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.517
Br2	0.000	0.000	0.419
H3	0.000	1.031	-1.853
H4	0.893	-0.515	-1.853
H5	-0.893	-0.515	-1.853

	C1	Br2	H3	H4	H5
C1		1.9356	1.0842	1.0842	1.0842
Br2	1.9356		2.4946	2.4946	2.4946
H3	1.0842	2.4946		1.7853	1.7853
H4	1.0842	2.4946	1.7853		1.7853
H5	1.0842	2.4946	1.7853	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.062	Br2	C1	H4	108.062
Br2	C1	H5	108.062	H3	C1	H4	110.843
H3	C1	H5	110.843	H4	C1	H5	110.843

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

using model chemistry: wB97X-D/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	-0.429
2	Br	-0.113
3	H	0.181
4	H	0.181
5	H	0.181

	x	y	z	Total
	0.000	0.000	-1.910	1.910
CHELPG
AIM
ESP

	x	y	z
x	4.626	0.000	0.000
y	0.000	4.625	-0.000
z	0.000	-0.000	6.531

<r²>	48.791
(<r²>)^1/2	6.985

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

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

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