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	hartrees
Energy at 0K	-2601.109172
Energy at 298.15K
HF Energy	-2601.109172
Nuclear repulsion energy	87.482397

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	3125	3011	11.66	106.77	0.01	0.01
2	A₁	1391	1340	12.22	0.78	0.63	0.77
3	A₁	611	589	11.86	19.55	0.36	0.53
4	E	3238	3120	2.80	57.36	0.75	0.86
4	E	3238	3120	2.80	57.36	0.75	0.86
5	E	1532	1476	13.50	21.30	0.75	0.86
5	E	1532	1476	13.50	21.30	0.75	0.86
6	E	984	947	11.19	11.17	0.75	0.86
6	E	984	947	11.19	11.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.557
Br2	0.000	0.000	0.429
H3	0.000	1.036	-1.889
H4	0.898	-0.518	-1.889
H5	-0.898	-0.518	-1.889

	C1	Br2	H3	H4	H5
C1		1.9859	1.0882	1.0882	1.0882
Br2	1.9859		2.5388	2.5388	2.5388
H3	1.0882	2.5388		1.7950	1.7950
H4	1.0882	2.5388	1.7950		1.7950
H5	1.0882	2.5388	1.7950	1.7950

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.751	Br2	C1	H4	107.751
Br2	C1	H5	107.751	H3	C1	H4	111.136
H3	C1	H5	111.136	H4	C1	H5	111.136

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

using model chemistry: HSEh1PBE/3-21G

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	-0.855
2	Br	0.037
3	H	0.273
4	H	0.273
5	H	0.273

	x	y	z	Total
	0.000	0.000	-1.870	1.870
CHELPG
AIM
ESP

<r²>	50.118
(<r²>)^1/2	7.079

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

using model chemistry: HSEh1PBE/3-21G

States and conformations

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