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	hartrees
Energy at 0K	-2613.716138
Energy at 298.15K
HF Energy	-2613.716138
Nuclear repulsion energy	89.400997

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3095	3095	15.32	140.80	0.00	0.00
2	A₁	1331	1331	15.62	0.09	0.22	0.36
3	A₁	632	632	10.43	18.72	0.24	0.39
4	E	3206	3206	1.54	55.01	0.75	0.86
4	E	3206	3206	1.54	55.01	0.75	0.86
5	E	1471	1471	6.35	6.33	0.75	0.86
5	E	1471	1471	6.35	6.33	0.75	0.86
6	E	967	967	4.90	1.99	0.75	0.86
6	E	967	967	4.91	1.99	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.516
Br2	0.000	0.000	0.419
H3	0.000	1.032	-1.851
H4	0.894	-0.516	-1.851
H5	-0.894	-0.516	-1.851

	C1	Br2	H3	H4	H5
C1		1.9344	1.0850	1.0850	1.0850
Br2	1.9344		2.4932	2.4932	2.4932
H3	1.0850	2.4932		1.7874	1.7874
H4	1.0850	2.4932	1.7874		1.7874
H5	1.0850	2.4932	1.7874	1.7874

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.993	Br2	C1	H4	107.993
Br2	C1	H5	107.993	H3	C1	H4	110.908
H3	C1	H5	110.908	H4	C1	H5	110.908

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

using model chemistry: HSEh1PBE/Def2TZVPP

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	-0.290
2	Br	-0.131
3	H	0.141
4	H	0.141
5	H	0.141

	x	y	z	Total
	0.000	0.000	-1.913	1.913
CHELPG
AIM
ESP

<r²>	48.748
(<r²>)^1/2	6.982

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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