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	hartrees
Energy at 0K	-2610.894054
Energy at 298.15K
HF Energy	-2610.850203
Nuclear repulsion energy	86.754852

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	3137	3137	15.01	117.93	0.01	0.01
2	A₁	1389	1389	22.13	0.41	0.72	0.84
3	A₁	559	559	15.09	24.71	0.34	0.51
4	E	3263	3263	4.66	61.48	0.75	0.86
4	E	3263	3263	4.66	61.48	0.75	0.86
5	E	1535	1535	9.77	20.24	0.75	0.86
5	E	1535	1535	9.77	20.24	0.75	0.86
6	E	984	984	8.14	12.72	0.75	0.86
6	E	984	984	8.14	12.72	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.576
Br2	0.000	0.000	0.433
H3	0.000	1.038	-1.896
H4	0.899	-0.519	-1.896
H5	-0.899	-0.519	-1.896

	C1	Br2	H3	H4	H5
C1		2.0091	1.0861	1.0861	1.0861
Br2	2.0091		2.5500	2.5500	2.5500
H3	1.0861	2.5500		1.7977	1.7977
H4	1.0861	2.5500	1.7977		1.7977
H5	1.0861	2.5500	1.7977	1.7977

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.140	Br2	C1	H4	107.140
Br2	C1	H5	107.140	H3	C1	H4	111.698
H3	C1	H5	111.698	H4	C1	H5	111.698

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

using model chemistry: B2PLYP/6-31G

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	-0.595
2	Br	-0.018
3	H	0.204
4	H	0.204
5	H	0.204

	x	y	z	Total
	0.000	0.000	-2.121	2.121
CHELPG
AIM
ESP

<r²>	50.872
(<r²>)^1/2	7.132

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

using model chemistry: B2PLYP/6-31G

States and conformations

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