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	hartrees
Energy at 0K	-2601.357597
Energy at 298.15K
HF Energy	-2601.357597
Nuclear repulsion energy	88.984953

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	3106	2981	13.36	100.50	0.00	0.00
2	A₁	1393	1337	9.38	2.31	0.57	0.73
3	A₁	647	621	9.31	15.82	0.28	0.44
4	E	3213	3084	2.40	56.78	0.75	0.86
4	E	3213	3084	2.40	56.78	0.75	0.86
5	E	1538	1477	10.62	18.40	0.75	0.86
5	E	1538	1477	10.62	18.40	0.75	0.86
6	E	992	952	10.26	7.08	0.75	0.86
6	E	992	952	10.26	7.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.522
Br2	0.000	0.000	0.421
H3	0.000	1.036	-1.862
H4	0.897	-0.518	-1.862
H5	-0.897	-0.518	-1.862

	C1	Br2	H3	H4	H5
C1		1.9428	1.0902	1.0902	1.0902
Br2	1.9428		2.5070	2.5070	2.5070
H3	1.0902	2.5070		1.7940	1.7940
H4	1.0902	2.5070	1.7940		1.7940
H5	1.0902	2.5070	1.7940	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.184	Br2	C1	H4	108.184
Br2	C1	H5	108.184	H3	C1	H4	110.727
H3	C1	H5	110.727	H4	C1	H5	110.727

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

using model chemistry: PBE1PBE/3-21G*

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	-0.703
2	Br	-0.077
3	H	0.260
4	H	0.260
5	H	0.260

	x	y	z	Total
	0.000	0.000	-1.788	1.788
CHELPG
AIM
ESP

<r²>	48.743
(<r²>)^1/2	6.982

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

using model chemistry: PBE1PBE/3-21G*

States and conformations

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