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	hartrees
Energy at 0K	-2614.090132
Energy at 298.15K
HF Energy	-2614.090132
Nuclear repulsion energy	88.969987

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	3088	3088	18.52	149.69	0.00	0.01
2	A₁	1316	1316	17.06	1.30	0.11	0.20
3	A₁	633	633	12.66	23.22	0.17	0.29
4	E	3210	3210	1.72	51.25	0.75	0.86
4	E	3210	3210	1.73	51.27	0.75	0.86
5	E	1445	1445	6.19	3.30	0.75	0.86
5	E	1445	1445	6.23	3.30	0.75	0.86
6	E	962	962	4.00	0.40	0.75	0.86
6	E	962	962	4.00	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.523
Br2	0.000	0.000	0.420
H3	0.000	1.040	-1.859
H4	0.900	-0.520	-1.859
H5	-0.900	-0.520	-1.859

	C1	Br2	H3	H4	H5
C1		1.9430	1.0928	1.0928	1.0928
Br2	1.9430		2.5054	2.5054	2.5054
H3	1.0928	2.5054		1.8008	1.8008
H4	1.0928	2.5054	1.8008		1.8008
H5	1.0928	2.5054	1.8008	1.8008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.939	Br2	C1	H4	107.939
Br2	C1	H5	107.939	H3	C1	H4	110.959
H3	C1	H5	110.959	H4	C1	H5	110.959

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

using model chemistry: wB97X-D/daug-cc-pVDZ

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	0.193
2	Br	0.200
3	H	-0.131
4	H	-0.131
5	H	-0.131

	x	y	z	Total
	0.000	0.000	-1.972	1.972
CHELPG
AIM
ESP

	x	y	z
x	4.880	0.000	0.000
y	0.000	4.877	-0.000
z	0.000	-0.000	6.750

<r²>	49.095
(<r²>)^1/2	7.007

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

using model chemistry: wB97X-D/daug-cc-pVDZ

States and conformations

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