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	hartrees
Energy at 0K	-2612.098284
Energy at 298.15K
HF Energy	-2612.098284
Nuclear repulsion energy	89.362142

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	3225	2930	26.87	143.16	0.00	0.00
2	A₁	1456	1323	33.37	4.22	0.19	0.32
3	A₁	644	585	23.31	32.59	0.20	0.33
4	E	3331	3026	3.20	53.80	0.75	0.86
4	E	3331	3026	3.20	53.80	0.75	0.86
5	E	1596	1450	5.73	3.39	0.75	0.86
5	E	1596	1450	5.73	3.39	0.75	0.86
6	E	1052	955	2.87	0.31	0.75	0.86
6	E	1052	955	2.87	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.521
Br2	0.000	0.000	0.419
H3	0.000	1.024	-1.848
H4	0.887	-0.512	-1.848
H5	-0.887	-0.512	-1.848

	C1	Br2	H3	H4	H5
C1		1.9404	1.0747	1.0747	1.0747
Br2	1.9404		2.4878	2.4878	2.4878
H3	1.0747	2.4878		1.7731	1.7731
H4	1.0747	2.4878	1.7731		1.7731
H5	1.0747	2.4878	1.7731	1.7731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.713	Br2	C1	H4	107.713
Br2	C1	H5	107.713	H3	C1	H4	111.170
H3	C1	H5	111.170	H4	C1	H5	111.170

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

using model chemistry: HF/aug-cc-pVQZ

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	-0.794
2	Br	-0.025
3	H	0.273
4	H	0.273
5	H	0.273

	x	y	z	Total
	0.000	0.000	-2.165	2.165
CHELPG
AIM
ESP

<r²>	48.883
(<r²>)^1/2	6.992

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

using model chemistry: HF/aug-cc-pVQZ

States and conformations

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