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	hartrees
Energy at 0K	-2614.366490
Energy at 298.15K
HF Energy	-2614.366490
Nuclear repulsion energy	89.252718

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	3100	3100	16.80	155.26	0.00	0.01
2	A₁	1299	1299	16.28	0.82	0.06	0.11
3	A₁	628	628	12.05	21.65	0.16	0.28
4	E	3223	3223	1.47	54.37	0.75	0.86
4	E	3223	3223	1.47	54.36	0.75	0.86
5	E	1437	1437	5.78	3.61	0.75	0.86
5	E	1437	1437	5.78	3.60	0.75	0.86
6	E	954	954	3.87	0.40	0.75	0.86
6	E	954	954	3.87	0.40	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.518
Br2	0.000	0.000	0.419
H3	0.000	1.037	-1.853
H4	0.898	-0.519	-1.853
H5	-0.898	-0.519	-1.853

	C1	Br2	H3	H4	H5
C1		1.9366	1.0902	1.0902	1.0902
Br2	1.9366		2.4975	2.4975	2.4975
H3	1.0902	2.4975		1.7967	1.7967
H4	1.0902	2.4975	1.7967		1.7967
H5	1.0902	2.4975	1.7967	1.7967

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.913	Br2	C1	H4	107.913
Br2	C1	H5	107.913	H3	C1	H4	110.983
H3	C1	H5	110.983	H4	C1	H5	110.983

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

using model chemistry: B1B95/daug-cc-pVDZ

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	0.294
2	Br	0.217
3	H	-0.170
4	H	-0.170
5	H	-0.170

	x	y	z	Total
	0.000	0.000	-1.916	1.916
CHELPG
AIM
ESP

<r²>	48.876
(<r²>)^1/2	6.991

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

using model chemistry: B1B95/daug-cc-pVDZ

States and conformations

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