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	hartrees
Energy at 0K	-456.837924
Energy at 298.15K
HF Energy	-456.837924
Nuclear repulsion energy	66.532105

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	3098	3098	17.01	135.70	0.00	0.00
2	A₁	1346	1346	18.74	0.08	0.08	0.15
3	A₁	635	635	10.57	20.59	0.23	0.37
4	E	3208	3208	1.95	54.67	0.75	0.86
4	E	3208	3208	1.95	54.76	0.75	0.86
5	E	1483	1483	6.09	6.23	0.75	0.86
5	E	1483	1483	6.11	6.24	0.75	0.86
6	E	972	972	4.98	2.05	0.75	0.86
6	E	972	972	4.99	2.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.519
Br2	0.000	0.000	0.419
H3	0.000	1.031	-1.854
H4	0.893	-0.515	-1.854
H5	-0.893	-0.515	-1.854

	C1	Br2	H3	H4	H5
C1		1.9383	1.0838	1.0838	1.0838
Br2	1.9383		2.4957	2.4957	2.4957
H3	1.0838	2.4957		1.7856	1.7856
H4	1.0838	2.4957	1.7856		1.7856
H5	1.0838	2.4957	1.7856	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.981	Br2	C1	H4	107.981
Br2	C1	H5	107.981	H3	C1	H4	110.919
H3	C1	H5	110.919	H4	C1	H5	110.919

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

using model chemistry: wB97X-D/cc-pVTZ-PP

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	-0.211
2	Br	-0.114
3	H	0.108
4	H	0.108
5	H	0.108

	x	y	z	Total
	0.000	0.000	-1.845	1.845
CHELPG
AIM
ESP

	x	y	z
x	3.853	0.000	0.000
y	0.000	3.853	-0.000
z	0.000	-0.000	6.087

<r²>	46.854
(<r²>)^1/2	6.845

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

using model chemistry: wB97X-D/cc-pVTZ-PP

States and conformations

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