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	hartrees
Energy at 0K	-2613.681339
Energy at 298.15K
HF Energy	-2613.681339
Nuclear repulsion energy	88.562319

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	3014	3014	15.15	163.36	0.00	0.01
2	A₁	1276	1276	14.35	0.85	0.05	0.10
3	A₁	598	598	9.41	19.76	0.14	0.25
4	E	3118	3118	1.23	54.87	0.75	0.86
4	E	3118	3118	1.23	54.84	0.75	0.86
5	E	1422	1422	5.78	3.61	0.75	0.86
5	E	1422	1422	5.78	3.70	0.75	0.86
6	E	931	931	3.93	0.30	0.75	0.86
6	E	931	931	3.93	0.31	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		1.9546	1.0923	1.0923	1.0923
Br2	1.9546		2.5135	2.5135	2.5135
H3	1.0923	2.5135		1.8015	1.8015
H4	1.0923	2.5135	1.8015		1.8015
H5	1.0923	2.5135	1.8015	1.8015

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.787	Br2	C1	H4	107.787
Br2	C1	H5	107.787	H3	C1	H4	111.102
H3	C1	H5	111.102	H4	C1	H5	111.102

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

using model chemistry: PBEPBE/daug-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	-0.381
2	Br	-0.366
3	H	0.249
4	H	0.249
5	H	0.249

	x	y	z	Total
	0.000	0.000	-1.851	1.851
CHELPG
AIM
ESP

<r²>	49.531
(<r²>)^1/2	7.038

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

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

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