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	hartrees
Energy at 0K	-2611.761955
Energy at 298.15K
HF Energy	-2611.761955
Nuclear repulsion energy	89.130400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3131	2969	15.98
2	A₁	1367	1297	21.33
3	A₁	622	590	12.65
4	E	3247	3080	2.29
4	E	3247	3080	2.29
5	E	1511	1433	6.51
5	E	1511	1433	6.51
6	E	983	932	6.68
6	E	983	932	6.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.521
Br2	0.000	0.000	0.420
H3	0.000	1.034	-1.856
H4	0.896	-0.517	-1.856
H5	-0.896	-0.517	-1.856

	C1	Br2	H3	H4	H5
C1		1.9408	1.0873	1.0873	1.0873
Br2	1.9408		2.5001	2.5001	2.5001
H3	1.0873	2.5001		1.7914	1.7914
H4	1.0873	2.5001	1.7914		1.7914
H5	1.0873	2.5001	1.7914	1.7914

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.962	Br2	C1	H4	107.962
Br2	C1	H5	107.962	H3	C1	H4	110.938
H3	C1	H5	110.938	H4	C1	H5	110.938

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

using model chemistry: mPW1PW91/6-31G*

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	-0.539
2	Br	-0.131
3	H	0.224
4	H	0.224
5	H	0.224

	x	y	z	Total
	0.000	0.000	-1.942	1.942
CHELPG
AIM
ESP

<r²>	48.659
(<r²>)^1/2	6.976

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

using model chemistry: mPW1PW91/6-31G*

States and conformations

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