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	hartrees
Energy at 0K	-2611.766248
Energy at 298.15K
HF Energy	-2611.766248
Nuclear repulsion energy	89.180471

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3121	2970	15.40
2	A₁	1352	1287	20.48
3	A₁	622	592	12.38
4	E	3242	3085	1.97
4	E	3242	3085	1.97
5	E	1493	1420	6.29
5	E	1493	1420	6.29
6	E	978	930	6.43
6	E	978	930	6.43

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.520
Br2	0.000	0.000	0.420
H3	0.000	1.034	-1.855
H4	0.895	-0.517	-1.855
H5	-0.895	-0.517	-1.855

	C1	Br2	H3	H4	H5
C1		1.9399	1.0865	1.0865	1.0865
Br2	1.9399		2.4982	2.4982	2.4982
H3	1.0865	2.4982		1.7906	1.7906
H4	1.0865	2.4982	1.7906		1.7906
H5	1.0865	2.4982	1.7906	1.7906

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.923	Br2	C1	H4	107.923
Br2	C1	H5	107.923	H3	C1	H4	110.975
H3	C1	H5	110.975	H4	C1	H5	110.975

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	-0.415
2	Br	-0.139
3	H	0.185
4	H	0.185
5	H	0.185

	x	y	z	Total
	0.000	0.000	-1.944	1.944
CHELPG
AIM
ESP

<r²>	48.614
(<r²>)^1/2	6.972

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)