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	hartrees
Energy at 0K	-2611.066592
Energy at 298.15K
HF Energy	-2611.066592
Nuclear repulsion energy	87.482039

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	3134	2998	13.15	123.15	0.00	0.01
2	A₁	1382	1322	13.67	0.87	0.63	0.77
3	A₁	579	554	14.31	22.37	0.34	0.51
4	E	3266	3125	3.15	61.26	0.75	0.86
4	E	3266	3125	3.15	61.26	0.75	0.86
5	E	1518	1452	12.99	19.94	0.75	0.86
5	E	1518	1452	12.98	19.94	0.75	0.86
6	E	987	944	10.24	12.38	0.75	0.86
6	E	987	944	10.24	12.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.559
Br2	0.000	0.000	0.429
H3	0.000	1.037	-1.884
H4	0.898	-0.519	-1.884
H5	-0.898	-0.519	-1.884

	C1	Br2	H3	H4	H5
C1		1.9876	1.0868	1.0868	1.0868
Br2	1.9876		2.5342	2.5342	2.5342
H3	1.0868	2.5342		1.7965	1.7965
H4	1.0868	2.5342	1.7965		1.7965
H5	1.0868	2.5342	1.7965	1.7965

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.377	Br2	C1	H4	107.377
Br2	C1	H5	107.377	H3	C1	H4	111.482
H3	C1	H5	111.482	H4	C1	H5	111.482

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

using model chemistry: HSEh1PBE/6-31G

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	-0.696
2	Br	-0.002
3	H	0.233
4	H	0.233
5	H	0.233

	x	y	z	Total
	0.000	0.000	-2.138	2.138
CHELPG
AIM
ESP

<r²>	50.153
(<r²>)^1/2	7.082

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

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