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	hartrees
Energy at 0K	-2613.954971
Energy at 298.15K
HF Energy	-2613.954971
Nuclear repulsion energy	88.608194

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	3085	2971	22.51	120.85	0.00	0.00
2	A₁	1358	1308	29.16	0.56	0.66	0.79
3	A₁	601	579	13.80	19.81	0.28	0.44
4	E	3193	3075	7.01	61.69	0.75	0.86
4	E	3193	3075	7.01	61.68	0.75	0.86
5	E	1505	1450	6.27	10.75	0.75	0.86
5	E	1505	1450	6.27	10.76	0.75	0.86
6	E	977	941	7.39	5.50	0.75	0.86
6	E	977	941	7.39	5.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.533
Br2	0.000	0.000	0.423
H3	0.000	1.035	-1.865
H4	0.896	-0.517	-1.865
H5	-0.896	-0.517	-1.865

	C1	Br2	H3	H4	H5
C1		1.9558	1.0863	1.0863	1.0863
Br2	1.9558		2.5103	2.5103	2.5103
H3	1.0863	2.5103		1.7919	1.7919
H4	1.0863	2.5103	1.7919		1.7919
H5	1.0863	2.5103	1.7919	1.7919

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.762	Br2	C1	H4	107.762
Br2	C1	H5	107.762	H3	C1	H4	111.125
H3	C1	H5	111.125	H4	C1	H5	111.125

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

using model chemistry: TPSSh/6-311G*

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	-0.692
2	Br	-0.077
3	H	0.256
4	H	0.256
5	H	0.256

	x	y	z	Total
	0.000	0.000	-2.014	2.014
CHELPG
AIM
ESP

<r²>	49.311
(<r²>)^1/2	7.022

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

using model chemistry: TPSSh/6-311G*

States and conformations

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