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	hartrees
Energy at 0K	-2611.229947
Energy at 298.15K
HF Energy	-2611.229947
Nuclear repulsion energy	89.210549

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	3124	2978	15.37	107.20	0.00	0.00
2	A₁	1365	1301	20.30	1.56	0.62	0.76
3	A₁	631	601	12.11	16.61	0.26	0.41
4	E	3240	3088	2.02	59.49	0.75	0.86
4	E	3240	3088	2.02	59.49	0.75	0.86
5	E	1506	1435	6.62	13.90	0.75	0.86
5	E	1506	1435	6.62	13.90	0.75	0.86
6	E	982	936	6.81	5.98	0.75	0.86
6	E	982	936	6.81	5.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.518
Br2	0.000	0.000	0.419
H3	0.000	1.035	-1.856
H4	0.897	-0.518	-1.856
H5	-0.897	-0.518	-1.856

	C1	Br2	H3	H4	H5
C1		1.9378	1.0888	1.0888	1.0888
Br2	1.9378		2.4996	2.4996	2.4996
H3	1.0888	2.4996		1.7931	1.7931
H4	1.0888	2.4996	1.7931		1.7931
H5	1.0888	2.4996	1.7931	1.7931

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.052	Br2	C1	H4	108.052
Br2	C1	H5	108.052	H3	C1	H4	110.853
H3	C1	H5	110.853	H4	C1	H5	110.853

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

using model chemistry: PBE1PBE/6-31G**

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	-0.543
2	Br	-0.129
3	H	0.224
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	-1.928	1.928
CHELPG
AIM
ESP

<r²>	48.631
(<r²>)^1/2	6.974

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

using model chemistry: PBE1PBE/6-31G**

States and conformations

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