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	hartrees
Energy at 0K	-2615.337790
Energy at 298.15K
HF Energy	-2615.337790
Nuclear repulsion energy	87.833955

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	3022	3022	19.92	160.17	0.00	0.01
2	A₁	1263	1263	20.64	1.05	0.06	0.12
3	A₁	565	565	13.63	22.87	0.15	0.27
4	E	3144	3144	3.76	56.22	0.75	0.86
4	E	3144	3144	3.77	56.26	0.75	0.86
5	E	1409	1409	4.49	3.47	0.75	0.86
5	E	1409	1409	4.49	3.45	0.75	0.86
6	E	931	931	3.54	0.38	0.75	0.86
6	E	931	931	3.55	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.548
Br2	0.000	0.000	0.426
H3	0.000	1.046	-1.876
H4	0.906	-0.523	-1.876
H5	-0.906	-0.523	-1.876

	C1	Br2	H3	H4	H5
C1		1.9740	1.0963	1.0963	1.0963
Br2	1.9740		2.5286	2.5286	2.5286
H3	1.0963	2.5286		1.8119	1.8119
H4	1.0963	2.5286	1.8119		1.8119
H5	1.0963	2.5286	1.8119	1.8119

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.410	Br2	C1	H4	107.410
Br2	C1	H5	107.410	H3	C1	H4	111.451
H3	C1	H5	111.451	H4	C1	H5	111.451

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

using model chemistry: B97D3/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	0.326
2	Br	0.194
3	H	-0.173
4	H	-0.173
5	H	-0.173

	x	y	z	Total
	0.000	0.000	-1.955	1.955
CHELPG
AIM
ESP

	x	y	z
x	5.093	0.000	0.000
y	0.000	5.091	-0.000
z	0.000	-0.000	7.034

<r²>	49.966
(<r²>)^1/2	7.069

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

using model chemistry: B97D3/daug-cc-pVDZ

States and conformations

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