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	hartrees
Energy at 0K	-2615.337328
Energy at 298.15K
HF Energy	-2615.337328
Nuclear repulsion energy	87.843856

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	3025	3025	19.61	156.41	0.00	0.00
2	A₁	1266	1266	21.19	0.49	0.09	0.16
3	A₁	566	566	13.45	21.96	0.17	0.29
4	E	3148	3148	3.61	55.99	0.75	0.86
4	E	3148	3148	3.62	55.95	0.75	0.86
5	E	1409	1409	4.62	3.39	0.75	0.86
5	E	1409	1409	4.61	3.39	0.75	0.86
6	E	930	930	3.87	0.36	0.75	0.86
6	E	930	930	3.87	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.547
Br2	0.000	0.000	0.426
H3	0.000	1.046	-1.876
H4	0.906	-0.523	-1.876
H5	-0.906	-0.523	-1.876

	C1	Br2	H3	H4	H5
C1		1.9736	1.0964	1.0964	1.0964
Br2	1.9736		2.5288	2.5288	2.5288
H3	1.0964	2.5288		1.8116	1.8116
H4	1.0964	2.5288	1.8116		1.8116
H5	1.0964	2.5288	1.8116	1.8116

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.453	Br2	C1	H4	107.453
Br2	C1	H5	107.453	H3	C1	H4	111.412
H3	C1	H5	111.412	H4	C1	H5	111.412

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

using model chemistry: B97D3/aug-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	0.342
2	Br	0.129
3	H	-0.157
4	H	-0.157
5	H	-0.157

	x	y	z	Total
	0.000	0.000	-1.969	1.969
CHELPG
AIM
ESP

	x	y	z
x	4.757	0.000	0.000
y	0.000	4.756	-0.000
z	0.000	-0.000	6.882

<r²>	49.960
(<r²>)^1/2	7.068

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

using model chemistry: B97D3/aug-cc-pVDZ

States and conformations

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