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	hartrees
Energy at 0K	-2615.381073
Energy at 298.15K
HF Energy	-2615.381073
Nuclear repulsion energy	88.295908

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	3031	2989	17.71	144.09	0.00	0.00
2	A₁	1299	1281	20.20	0.05	0.40	0.57
3	A₁	572	564	11.86	19.01	0.25	0.40
4	E	3140	3097	3.89	56.35	0.75	0.86
4	E	3140	3097	3.89	56.32	0.75	0.86
5	E	1446	1426	4.83	6.39	0.75	0.86
5	E	1446	1426	4.83	6.38	0.75	0.86
6	E	944	931	4.47	2.33	0.75	0.86
6	E	944	931	4.47	2.33	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.540
Br2	0.000	0.000	0.424
H3	0.000	1.037	-1.869
H4	0.898	-0.519	-1.869
H5	-0.898	-0.519	-1.869

	C1	Br2	H3	H4	H5
C1		1.9641	1.0883	1.0883	1.0883
Br2	1.9641		2.5165	2.5165	2.5165
H3	1.0883	2.5165		1.7970	1.7970
H4	1.0883	2.5165	1.7970		1.7970
H5	1.0883	2.5165	1.7970	1.7970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.576	Br2	C1	H4	107.576
Br2	C1	H5	107.576	H3	C1	H4	111.298
H3	C1	H5	111.298	H4	C1	H5	111.298

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

using model chemistry: B97D3/Def2TZVPP

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	-0.234
2	Br	-0.135
3	H	0.123
4	H	0.123
5	H	0.123

	x	y	z	Total
	0.000	0.000	-1.922	1.922
CHELPG
AIM
ESP

	x	y	z
x	4.133	0.000	0.000
y	0.000	4.133	-0.000
z	0.000	-0.000	6.401

<r²>	49.533
(<r²>)^1/2	7.038

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

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