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	hartrees
Energy at 0K	-2611.521600
Energy at 298.15K
HF Energy	-2611.521600
Nuclear repulsion energy	87.608715

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	3152	3152	9.76	123.34	0.01	0.01
2	A₁	1392	1392	14.69	1.11	0.67	0.80
3	A₁	590	590	17.08	22.95	0.34	0.51
4	E	3274	3274	2.00	63.53	0.75	0.86
4	E	3274	3274	2.01	63.52	0.75	0.86
5	E	1526	1526	12.31	21.03	0.75	0.86
5	E	1526	1526	12.31	20.98	0.75	0.86
6	E	996	996	8.99	12.67	0.75	0.86
6	E	996	996	8.97	12.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.557
Br2	0.000	0.000	0.428
H3	0.000	1.036	-1.880
H4	0.897	-0.518	-1.880
H5	-0.897	-0.518	-1.880

	C1	Br2	H3	H4	H5
C1		1.9849	1.0851	1.0851	1.0851
Br2	1.9849		2.5302	2.5302	2.5302
H3	1.0851	2.5302		1.7940	1.7940
H4	1.0851	2.5302	1.7940		1.7940
H5	1.0851	2.5302	1.7940	1.7940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.350	Br2	C1	H4	107.350
Br2	C1	H5	107.350	H3	C1	H4	111.507
H3	C1	H5	111.507	H4	C1	H5	111.507

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

using model chemistry: M06-2X/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	-0.656
2	Br	-0.012
3	H	0.222
4	H	0.222
5	H	0.222

	x	y	z	Total
	0.000	0.000	-2.240	2.240
CHELPG
AIM
ESP

	x	y	z
x	2.112	0.000	0.000
y	0.000	2.115	-0.001
z	0.000	-0.001	5.135

<r²>	50.148
(<r²>)^1/2	7.082

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

using model chemistry: M06-2X/6-31G

States and conformations

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