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	hartrees
Energy at 0K	-2611.625387
Energy at 298.15K
HF Energy	-2611.625387
Nuclear repulsion energy	89.075296

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	3121	2960	17.02	105.78	0.00	0.01
2	A₁	1379	1308	20.93	1.03	0.68	0.81
3	A₁	634	602	12.88	18.43	0.27	0.42
4	E	3236	3069	2.69	60.80	0.75	0.86
4	E	3236	3069	2.69	60.79	0.75	0.86
5	E	1515	1437	6.60	14.29	0.75	0.86
5	E	1515	1437	6.60	14.29	0.75	0.86
6	E	989	938	6.31	6.00	0.75	0.86
6	E	989	938	6.29	6.01	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.521
Br2	0.000	0.000	0.420
H3	0.000	1.035	-1.858
H4	0.896	-0.517	-1.858
H5	-0.896	-0.517	-1.858

	C1	Br2	H3	H4	H5
C1		1.9416	1.0884	1.0884	1.0884
Br2	1.9416		2.5025	2.5025	2.5025
H3	1.0884	2.5025		1.7925	1.7925
H4	1.0884	2.5025	1.7925		1.7925
H5	1.0884	2.5025	1.7925	1.7925

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.032	Br2	C1	H4	108.032
Br2	C1	H5	108.032	H3	C1	H4	110.871
H3	C1	H5	110.871	H4	C1	H5	110.871

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

using model chemistry: wB97X-D/6-31G*

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	-0.514
2	Br	-0.139
3	H	0.218
4	H	0.218
5	H	0.218

	x	y	z	Total
	0.000	0.000	-1.957	1.957
CHELPG
AIM
ESP

	x	y	z
x	3.263	0.000	0.000
y	0.000	3.263	-0.000
z	0.000	-0.000	5.275

<r²>	48.718
(<r²>)^1/2	6.980

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

using model chemistry: wB97X-D/6-31G*

States and conformations

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