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	hartrees
Energy at 0K	-2609.356079
Energy at 298.15K
HF Energy	-2609.356079
Nuclear repulsion energy	87.433710

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3279	2936	22.03
2	A₁	1483	1328	37.91
3	A₁	581	520	32.78
4	E	3410	3053	2.63
4	E	3410	3053	2.63
5	E	1628	1457	10.50
5	E	1628	1457	10.50
6	E	1060	949	7.40
6	E	1060	949	7.40

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.566
Br2	0.000	0.000	0.430
H3	0.000	1.027	-1.879
H4	0.890	-0.514	-1.879
H5	-0.890	-0.514	-1.879

	C1	Br2	H3	H4	H5
C1		1.9960	1.0735	1.0735	1.0735
Br2	1.9960		2.5263	2.5263	2.5263
H3	1.0735	2.5263		1.7791	1.7791
H4	1.0735	2.5263	1.7791		1.7791
H5	1.0735	2.5263	1.7791	1.7791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	106.900	Br2	C1	H4	106.900
Br2	C1	H5	106.900	H3	C1	H4	111.916
H3	C1	H5	111.916	H4	C1	H5	111.916

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

using model chemistry: ROHF/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	-0.638
2	Br	-0.040
3	H	0.226
4	H	0.226
5	H	0.226

	x	y	z	Total
	0.000	0.000	-2.496	2.496
CHELPG
AIM
ESP

<r²>	50.367
(<r²>)^1/2	7.097

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

using model chemistry: ROHF/6-31G

States and conformations

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