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	hartrees
Energy at 0K	-2613.761412
Energy at 298.15K
HF Energy	-2613.761412
Nuclear repulsion energy	89.356026

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	3094	2973	15.89	136.78	0.00	0.00
2	A₁	1331	1279	16.62	0.02	0.54	0.70
3	A₁	631	606	10.51	18.72	0.22	0.37
4	E	3203	3079	1.55	55.33	0.75	0.86
4	E	3203	3079	1.55	55.32	0.75	0.86
5	E	1471	1414	6.49	6.26	0.75	0.86
5	E	1471	1414	6.49	6.25	0.75	0.86
6	E	968	931	5.22	1.92	0.75	0.86
6	E	968	931	5.22	1.92	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.517
Br2	0.000	0.000	0.419
H3	0.000	1.032	-1.852
H4	0.894	-0.516	-1.852
H5	-0.894	-0.516	-1.852

	C1	Br2	H3	H4	H5
C1		1.9356	1.0850	1.0850	1.0850
Br2	1.9356		2.4941	2.4941	2.4941
H3	1.0850	2.4941		1.7875	1.7875
H4	1.0850	2.4941	1.7875		1.7875
H5	1.0850	2.4941	1.7875	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.980	Br2	C1	H4	107.980
Br2	C1	H5	107.980	H3	C1	H4	110.920
H3	C1	H5	110.920	H4	C1	H5	110.920

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

using model chemistry: HSEh1PBE/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	-0.250
2	Br	-0.126
3	H	0.125
4	H	0.125
5	H	0.125

	x	y	z	Total
	0.000	0.000	-1.910	1.910
CHELPG
AIM
ESP

	x	y	z
x	3.729	0.000	0.000
y	0.000	3.729	-0.000
z	0.000	-0.000	6.070

<r²>	48.785
(<r²>)^1/2	6.985

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

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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