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	hartrees
Energy at 0K	-2585.461861
Energy at 298.15K
HF Energy	-2585.461861
Nuclear repulsion energy	89.373434

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	3321	2939	0.45	42.57	0.01	0.01
2	A₁	1522	1347	9.72	2.97	0.75	0.86
3	A₁	751	665	5.69	12.01	0.34	0.51
4	E	3502	3099	0.21	28.41	0.75	0.86
4	E	3502	3099	0.21	28.41	0.75	0.86
5	E	1664	1473	6.19	16.41	0.75	0.86
5	E	1664	1473	6.19	16.41	0.75	0.86
6	E	1063	941	1.35	4.79	0.75	0.86
6	E	1063	941	1.35	4.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.504
Br2	0.000	0.000	0.419
H3	0.000	1.034	-1.881
H4	0.895	-0.517	-1.881
H5	-0.895	-0.517	-1.881

	C1	Br2	H3	H4	H5
C1		1.9228	1.1004	1.1004	1.1004
Br2	1.9228		2.5216	2.5216	2.5216
H3	1.1004	2.5216		1.7905	1.7905
H4	1.1004	2.5216	1.7905		1.7905
H5	1.1004	2.5216	1.7905	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	110.046	Br2	C1	H4	110.046
Br2	C1	H5	110.046	H3	C1	H4	108.891
H3	C1	H5	108.891	H4	C1	H5	108.891

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

using model chemistry: B3PW91/STO-3G

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	-0.283
2	Br	-0.019
3	H	0.101
4	H	0.101
5	H	0.101

	x	y	z	Total
	0.000	0.000	-1.459	1.459
CHELPG
AIM
ESP

<r²>	47.649
(<r²>)^1/2	6.903

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

using model chemistry: B3PW91/STO-3G

States and conformations

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