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	hartrees
Energy at 0K	-2613.727632
Energy at 298.15K
HF Energy	-2613.727632
Nuclear repulsion energy	89.157028

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	3101	2975	15.74	135.30	0.00	0.00
2	A₁	1343	1288	20.09	0.84	0.51	0.67
3	A₁	627	601	11.83	19.59	0.32	0.48
4	E	3214	3084	1.74	60.51	0.75	0.86
4	E	3214	3084	1.74	60.51	0.75	0.86
5	E	1472	1413	7.44	11.16	0.75	0.86
5	E	1472	1413	7.44	11.16	0.75	0.86
6	E	970	931	6.42	5.23	0.75	0.86
6	E	970	931	6.42	5.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.521
Br2	0.000	0.000	0.420
H3	0.000	1.033	-1.856
H4	0.894	-0.516	-1.856
H5	-0.894	-0.516	-1.856

	C1	Br2	H3	H4	H5
C1		1.9404	1.0861	1.0861	1.0861
Br2	1.9404		2.4996	2.4996	2.4996
H3	1.0861	2.4996		1.7889	1.7889
H4	1.0861	2.4996	1.7889		1.7889
H5	1.0861	2.4996	1.7889	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.015	Br2	C1	H4	108.015
Br2	C1	H5	108.015	H3	C1	H4	110.888
H3	C1	H5	110.888	H4	C1	H5	110.887

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

using model chemistry: PBE1PBE/TZVP

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	-0.302
2	Br	-0.155
3	H	0.153
4	H	0.153
5	H	0.153

	x	y	z	Total
	0.000	0.000	-2.006	2.006
CHELPG
AIM
ESP

<r²>	48.917
(<r²>)^1/2	6.994

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

using model chemistry: PBE1PBE/TZVP

States and conformations

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