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	hartrees
Energy at 0K	-53.282997
Energy at 298.15K
HF Energy	-53.282997
Nuclear repulsion energy	24.976094

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3102	2982	22.24
2	A₁	1357	1305	16.00
3	A₁	560	538	15.04
4	E	3239	3113	11.62
4	E	3239	3113	11.62
5	E	1490	1433	11.17
5	E	1490	1433	11.17
6	E	969	932	13.61
6	E	969	932	13.61

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.583
Br2	0.000	0.000	0.435
H3	0.000	1.042	-1.904
H4	0.902	-0.521	-1.904
H5	-0.902	-0.521	-1.904

	C1	Br2	H3	H4	H5
C1		2.0179	1.0897	1.0897	1.0897
Br2	2.0179		2.5599	2.5599	2.5599
H3	1.0897	2.5599		1.8040	1.8040
H4	1.0897	2.5599	1.8040		1.8040
H5	1.0897	2.5599	1.8040	1.8040

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.103	Br2	C1	H4	107.103
Br2	C1	H5	107.103	H3	C1	H4	111.732
H3	C1	H5	111.732	H4	C1	H5	111.732

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

using model chemistry: B3LYP/SDD

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	-0.756
2	Br	-0.043
3	H	0.266
4	H	0.266
5	H	0.266

	x	y	z	Total
	0.000	0.000	-2.310	2.310
CHELPG
AIM
ESP

<r²>	43.720
(<r²>)^1/2	6.612

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

using model chemistry: B3LYP/SDD

States and conformations

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