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	hartrees
Energy at 0K	-2613.959220
Energy at 298.15K
HF Energy	-2613.959220
Nuclear repulsion energy	88.621850

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	3081	3081	19.04	130.21	0.00	0.00
2	A₁	1341	1341	28.03	0.45	0.58	0.73
3	A₁	600	600	13.71	19.61	0.28	0.44
4	E	3191	3191	5.05	60.75	0.75	0.86
4	E	3191	3191	5.05	60.75	0.75	0.86
5	E	1489	1489	6.12	10.10	0.75	0.86
5	E	1489	1489	6.12	10.10	0.75	0.86
6	E	967	967	6.23	4.83	0.75	0.86
6	E	967	967	6.23	4.83	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.534
Br2	0.000	0.000	0.422
H3	0.000	1.036	-1.861
H4	0.897	-0.518	-1.861
H5	-0.897	-0.518	-1.861

	C1	Br2	H3	H4	H5
C1		1.9560	1.0866	1.0866	1.0866
Br2	1.9560		2.5078	2.5078	2.5078
H3	1.0866	2.5078		1.7943	1.7943
H4	1.0866	2.5078	1.7943		1.7943
H5	1.0866	2.5078	1.7943	1.7943

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.563	Br2	C1	H4	107.563
Br2	C1	H5	107.563	H3	C1	H4	111.310
H3	C1	H5	111.310	H4	C1	H5	111.310

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	-0.387
2	Br	-0.107
3	H	0.165
4	H	0.165
5	H	0.165

	x	y	z	Total
	0.000	0.000	-2.003	2.003
CHELPG
AIM
ESP

<r²>	49.278
(<r²>)^1/2	7.020

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)