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	hartrees
Energy at 0K	-52.523608
Energy at 298.15K
HF Energy	-52.523608
Nuclear repulsion energy	25.161071

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	3282	2954	37.17	173.56	0.01	0.01
2	A₁	1478	1330	41.93	2.75	0.49	0.66
3	A₁	579	521	25.62	55.84	0.36	0.53
4	E	3421	3079	14.69	68.95	0.75	0.86
4	E	3421	3079	14.69	68.95	0.75	0.86
5	E	1617	1456	7.21	18.17	0.75	0.86
5	E	1617	1456	7.21	18.17	0.75	0.86
6	E	1058	952	11.24	13.47	0.75	0.86
6	E	1058	952	11.24	13.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.580
Br2	0.000	0.000	0.433
H3	0.000	1.027	-1.896
H4	0.889	-0.513	-1.896
H5	-0.889	-0.513	-1.896

	C1	Br2	H3	H4	H5
C1		2.0133	1.0746	1.0746	1.0746
Br2	2.0133		2.5459	2.5459	2.5459
H3	1.0746	2.5459		1.7788	1.7788
H4	1.0746	2.5459	1.7788		1.7788
H5	1.0746	2.5459	1.7788	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.119	Br2	C1	H4	107.119
Br2	C1	H5	107.119	H3	C1	H4	111.718
H3	C1	H5	111.718	H4	C1	H5	111.718

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

using model chemistry: HF/LANL2DZ

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	-0.654
2	Br	-0.079
3	H	0.245
4	H	0.245
5	H	0.245

	x	y	z	Total
	0.000	0.000	-2.646	2.646
CHELPG
AIM
ESP

<r²>	43.677
(<r²>)^1/2	6.609

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

using model chemistry: HF/LANL2DZ

States and conformations

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