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	hartrees
Energy at 0K	-2611.830266
Energy at 298.15K
HF Energy	-2611.830266
Nuclear repulsion energy	89.970270

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	3111	2963	12.79	104.22	0.00	0.00
2	A₁	1344	1280	15.61	0.59	0.72	0.83
3	A₁	660	628	11.26	16.40	0.20	0.33
4	E	3220	3067	1.37	57.47	0.75	0.86
4	E	3220	3066	1.36	57.42	0.75	0.86
5	E	1484	1413	4.94	10.73	0.75	0.86
5	E	1484	1413	4.95	10.68	0.75	0.86
6	E	982	936	4.13	2.86	0.75	0.86
6	E	982	936	4.12	2.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.502
Br2	0.000	0.000	0.416
H3	0.000	1.031	-1.846
H4	0.893	-0.515	-1.846
H5	-0.893	-0.515	-1.846

	C1	Br2	H3	H4	H5
C1		1.9173	1.0868	1.0868	1.0868
Br2	1.9173		2.4852	2.4852	2.4852
H3	1.0868	2.4852		1.7857	1.7857
H4	1.0868	2.4852	1.7857		1.7857
H5	1.0868	2.4852	1.7857	1.7857

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.447	Br2	C1	H4	108.447
Br2	C1	H5	108.447	H3	C1	H4	110.476
H3	C1	H5	110.476	H4	C1	H5	110.476

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

using model chemistry: M06-2X/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	-0.502
2	Br	-0.046
3	H	0.183
4	H	0.183
5	H	0.183

	x	y	z	Total
	0.000	0.000	-1.860	1.860
CHELPG
AIM
ESP

	x	y	z
x	3.995	0.000	0.000
y	0.000	3.997	-0.003
z	0.000	-0.003	5.777

<r²>	48.176
(<r²>)^1/2	6.941

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

using model chemistry: M06-2X/6-31G(2df,p)

States and conformations

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