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	hartrees
Energy at 0K	-2612.092450
Energy at 298.15K
HF Energy	-2612.092450
Nuclear repulsion energy	89.275101

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	2905	27.42
2	A₁	1455	1311	36.94
3	A₁	644	580	23.48
4	E	3330	3001	4.23
4	E	3330	3001	4.23
5	E	1595	1437	5.40
5	E	1595	1437	5.40
6	E	1051	947	3.78
6	E	1051	947	3.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.523
Br2	0.000	0.000	0.420
H3	0.000	1.024	-1.850
H4	0.887	-0.512	-1.850
H5	-0.887	-0.512	-1.850

	C1	Br2	H3	H4	H5
C1		1.9425	1.0753	1.0753	1.0753
Br2	1.9425		2.4903	2.4903	2.4903
H3	1.0753	2.4903		1.7740	1.7740
H4	1.0753	2.4903	1.7740		1.7740
H5	1.0753	2.4903	1.7740	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.729	Br2	C1	H4	107.729
Br2	C1	H5	107.729	H3	C1	H4	111.156
H3	C1	H5	111.156	H4	C1	H5	111.156

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

using model chemistry: ROHF/cc-pVTZ

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	-0.198
2	Br	-0.173
3	H	0.124
4	H	0.124
5	H	0.124

	x	y	z	Total
	0.000	0.000	-2.173	2.173
CHELPG
AIM
ESP

<r²>	48.911
(<r²>)^1/2	6.994

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

using model chemistry: ROHF/cc-pVTZ

States and conformations

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