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	hartrees
Energy at 0K	-20.350986
Energy at 298.15K
HF Energy	-20.350986
Nuclear repulsion energy	18.615261

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	3217	2935	35.03	146.02	0.00	0.01
2	A₁	1473	1344	49.44	1.66	0.13	0.23
3	A₁	603	550	29.70	54.56	0.33	0.49
4	E	3364	3070	12.74	67.70	0.75	0.86
4	E	3364	3070	12.74	67.70	0.75	0.86
5	E	1597	1457	6.42	18.82	0.75	0.86
5	E	1597	1457	6.42	18.82	0.75	0.86
6	E	1062	969	9.12	12.89	0.75	0.86
6	E	1062	969	9.12	12.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.563
Br2	0.000	0.000	0.429
H3	0.000	1.029	-1.881
H4	0.892	-0.515	-1.881
H5	-0.892	-0.515	-1.881

	C1	Br2	H3	H4	H5
C1		1.9922	1.0774	1.0774	1.0774
Br2	1.9922		2.5292	2.5292	2.5292
H3	1.0774	2.5292		1.7830	1.7830
H4	1.0774	2.5292	1.7830		1.7830
H5	1.0774	2.5292	1.7830	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.165	Br2	C1	H4	107.165
Br2	C1	H5	107.165	H3	C1	H4	111.676
H3	C1	H5	111.676	H4	C1	H5	111.676

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

using model chemistry: HF/CEP-121G

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	-0.615
2	Br	0.016
3	H	0.200
4	H	0.200
5	H	0.200

	x	y	z	Total
	0.000	0.000	-2.511	2.511
CHELPG
AIM
ESP

<r²>	38.204
(<r²>)^1/2	6.181

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

using model chemistry: HF/CEP-121G

States and conformations

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