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	hartrees
Energy at 0K	-2611.928973
Energy at 298.15K
HF Energy	-2611.928973
Nuclear repulsion energy	89.287513

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3108	2973	17.08
2	A₁	1348	1289	22.30
3	A₁	618	591	11.85
4	E	3225	3085	1.54
4	E	3225	3085	1.54
5	E	1477	1413	6.76
5	E	1477	1413	6.76
6	E	980	938	6.08
6	E	980	938	6.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.517
Br2	0.000	0.000	0.419
H3	0.000	1.033	-1.855
H4	0.895	-0.516	-1.855
H5	-0.895	-0.516	-1.855

	C1	Br2	H3	H4	H5
C1		1.9364	1.0867	1.0867	1.0867
Br2	1.9364		2.4975	2.4975	2.4975
H3	1.0867	2.4975		1.7891	1.7891
H4	1.0867	2.4975	1.7891		1.7891
H5	1.0867	2.4975	1.7891	1.7891

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.092	Br2	C1	H4	108.092
Br2	C1	H5	108.092	H3	C1	H4	110.814
H3	C1	H5	110.814	H4	C1	H5	110.814

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

using model chemistry: B1B95/6-31+G**

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	-0.416
2	Br	-0.164
3	H	0.193
4	H	0.193
5	H	0.193

	x	y	z	Total
	0.000	0.000	-2.033	2.033
CHELPG
AIM
ESP

<r²>	48.860
(<r²>)^1/2	6.990

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

using model chemistry: B1B95/6-31+G**

States and conformations

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