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	hartrees
Energy at 0K	-2585.516440
Energy at 298.15K
HF Energy	-2585.516440
Nuclear repulsion energy	89.449787

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	3337	3337	0.20	41.53	0.01	0.01
2	A₁	1541	1541	10.43	2.93	0.75	0.85
3	A₁	772	772	5.48	11.08	0.34	0.51
4	E	3517	3517	0.09	28.27	0.75	0.86
4	E	3517	3517	0.09	28.27	0.75	0.86
5	E	1677	1677	5.96	16.66	0.75	0.86
5	E	1677	1677	5.97	16.66	0.75	0.86
6	E	1071	1071	1.10	4.78	0.75	0.86
6	E	1071	1071	1.09	4.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.502
Br2	0.000	0.000	0.419
H3	0.000	1.033	-1.880
H4	0.894	-0.516	-1.880
H5	-0.894	-0.516	-1.880

	C1	Br2	H3	H4	H5
C1		1.9208	1.0998	1.0998	1.0998
Br2	1.9208		2.5203	2.5203	2.5203
H3	1.0998	2.5203		1.7887	1.7887
H4	1.0998	2.5203	1.7887		1.7887
H5	1.0998	2.5203	1.7887	1.7887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	110.118	Br2	C1	H4	110.118
Br2	C1	H5	110.118	H3	C1	H4	108.817
H3	C1	H5	108.817	H4	C1	H5	108.817

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

using model chemistry: wB97X-D/STO-3G

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	-0.279
2	Br	-0.013
3	H	0.097
4	H	0.097
5	H	0.097

	x	y	z	Total
	0.000	0.000	-1.435	1.435
CHELPG
AIM
ESP

	x	y	z
x	0.883	0.000	0.000
y	0.000	0.883	-0.000
z	0.000	-0.000	2.735

<r²>	47.626
(<r²>)^1/2	6.901

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

using model chemistry: wB97X-D/STO-3G

States and conformations

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