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	hartrees
Energy at 0K	-2611.595661
Energy at 298.15K
HF Energy	-2611.595661
Nuclear repulsion energy	87.310982

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3024	3001	15.07
2	A₁	1296	1286	28.33
3	A₁	559	555	12.78
4	E	3135	3111	4.50
4	E	3135	3111	4.50
5	E	1452	1441	4.36
5	E	1452	1441	4.37
6	E	932	925	5.54
6	E	932	925	5.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.560
Br2	0.000	0.000	0.429
H3	0.000	1.044	-1.888
H4	0.904	-0.522	-1.888
H5	-0.904	-0.522	-1.888

	C1	Br2	H3	H4	H5
C1		1.9892	1.0943	1.0943	1.0943
Br2	1.9892		2.5415	2.5415	2.5415
H3	1.0943	2.5415		1.8082	1.8082
H4	1.0943	2.5415	1.8082		1.8082
H5	1.0943	2.5415	1.8082	1.8082

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.446	Br2	C1	H4	107.446
Br2	C1	H5	107.446	H3	C1	H4	111.418
H3	C1	H5	111.418	H4	C1	H5	111.418

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

using model chemistry: BLYP/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	-0.308
2	Br	-0.137
3	H	0.148
4	H	0.148
5	H	0.148

	x	y	z	Total
	0.000	0.000	-1.894	1.894
CHELPG
AIM
ESP

<r²>	50.136
(<r²>)^1/2	7.081

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

using model chemistry: BLYP/6-31G**

States and conformations

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