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	hartrees
Energy at 0K	-2613.681142
Energy at 298.15K
HF Energy	-2613.681142
Nuclear repulsion energy	88.565537

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	3013	2980	15.16	160.95	0.00	0.01
2	A₁	1276	1262	14.35	0.61	0.04	0.07
3	A₁	598	591	9.39	19.41	0.15	0.26
4	E	3118	3083	1.21	54.87	0.75	0.86
4	E	3118	3083	1.21	54.80	0.75	0.86
5	E	1422	1406	5.77	3.39	0.75	0.86
5	E	1422	1406	5.77	3.41	0.75	0.86
6	E	932	921	3.93	0.28	0.75	0.86
6	E	932	921	3.93	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.532
Br2	0.000	0.000	0.423
H3	0.000	1.040	-1.866
H4	0.901	-0.520	-1.866
H5	-0.901	-0.520	-1.866

	C1	Br2	H3	H4	H5
C1		1.9545	1.0924	1.0924	1.0924
Br2	1.9545		2.5135	2.5135	2.5135
H3	1.0924	2.5135		1.8016	1.8016
H4	1.0924	2.5135	1.8016		1.8016
H5	1.0924	2.5135	1.8016	1.8016

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.785	Br2	C1	H4	107.785
Br2	C1	H5	107.785	H3	C1	H4	111.103
H3	C1	H5	111.103	H4	C1	H5	111.103

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.578
2	Br	-0.047
3	H	0.208
4	H	0.208
5	H	0.208

	x	y	z	Total
	0.000	0.000	-1.852	1.852
CHELPG
AIM
ESP

<r²>	49.529
(<r²>)^1/2	7.038

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

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

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