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	hartrees
Energy at 0K	-2611.668135
Energy at 298.15K
HF Energy	-2611.668135
Nuclear repulsion energy	89.538532

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	3080	2972	16.90	106.52	0.00	0.00
2	A₁	1340	1293	20.76	0.43	0.75	0.86
3	A₁	628	606	11.31	15.51	0.19	0.32
4	E	3187	3076	3.50	57.23	0.75	0.86
4	E	3187	3076	3.50	57.23	0.75	0.86
5	E	1491	1439	4.07	9.65	0.75	0.86
5	E	1491	1439	4.07	9.65	0.75	0.86
6	E	972	938	3.89	2.89	0.75	0.86
6	E	972	938	3.89	2.89	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.511
Br2	0.000	0.000	0.418
H3	0.000	1.034	-1.851
H4	0.895	-0.517	-1.851
H5	-0.895	-0.517	-1.851

	C1	Br2	H3	H4	H5
C1		1.9288	1.0884	1.0884	1.0884
Br2	1.9288		2.4932	2.4932	2.4932
H3	1.0884	2.4932		1.7909	1.7909
H4	1.0884	2.4932	1.7909		1.7909
H5	1.0884	2.4932	1.7909	1.7909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.193	Br2	C1	H4	108.193
Br2	C1	H5	108.193	H3	C1	H4	110.719
H3	C1	H5	110.719	H4	C1	H5	110.719

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

using model chemistry: TPSSh/6-31G(2df,p)

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	-0.527
2	Br	-0.038
3	H	0.188
4	H	0.188
5	H	0.188

	x	y	z	Total
	0.000	0.000	-1.874	1.874
CHELPG
AIM
ESP

<r²>	48.363
(<r²>)^1/2	6.954

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

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

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