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	hartrees
Energy at 0K	-2601.470791
Energy at 298.15K
HF Energy	-2601.470791
Nuclear repulsion energy	87.311434

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3113	2992	12.23
2	A₁	1385	1331	12.97
3	A₁	605	581	11.94
4	E	3224	3099	3.55
4	E	3224	3099	3.55
5	E	1528	1469	12.95
5	E	1528	1469	12.95
6	E	979	941	11.06
6	E	979	941	11.06

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.561
Br2	0.000	0.000	0.430
H3	0.000	1.037	-1.892
H4	0.898	-0.519	-1.892
H5	-0.898	-0.519	-1.892

	C1	Br2	H3	H4	H5
C1		1.9905	1.0889	1.0889	1.0889
Br2	1.9905		2.5428	2.5428	2.5428
H3	1.0889	2.5428		1.7966	1.7966
H4	1.0889	2.5428	1.7966		1.7966
H5	1.0889	2.5428	1.7966	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.704	Br2	C1	H4	107.704
Br2	C1	H5	107.704	H3	C1	H4	111.179
H3	C1	H5	111.179	H4	C1	H5	111.179

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

using model chemistry: B3PW91/3-21G

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	-0.844
2	Br	0.033
3	H	0.270
4	H	0.270
5	H	0.270

	x	y	z	Total
	0.000	0.000	-1.874	1.874
CHELPG
AIM
ESP

<r²>	50.214
(<r²>)^1/2	7.086

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

using model chemistry: B3PW91/3-21G

States and conformations

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