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	hartrees
Energy at 0K	-2614.078064
Energy at 298.15K
HF Energy	-2614.078064
Nuclear repulsion energy	87.227309

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	3015	3008	16.06	140.33	0.00	0.00
2	A₁	1295	1291	25.53	0.59	0.42	0.59
3	A₁	549	548	12.27	21.13	0.33	0.50
4	E	3119	3111	3.67	62.45	0.75	0.86
4	E	3119	3111	3.67	62.45	0.75	0.86
5	E	1440	1437	5.91	10.94	0.75	0.86
5	E	1440	1437	5.91	10.94	0.75	0.86
6	E	930	928	5.79	6.18	0.75	0.86
6	E	930	928	5.79	6.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.563
Br2	0.000	0.000	0.430
H3	0.000	1.041	-1.889
H4	0.901	-0.520	-1.889
H5	-0.901	-0.520	-1.889

	C1	Br2	H3	H4	H5
C1		1.9931	1.0907	1.0907	1.0907
Br2	1.9931		2.5422	2.5422	2.5422
H3	1.0907	2.5422		1.8026	1.8026
H4	1.0907	2.5422	1.8026		1.8026
H5	1.0907	2.5422	1.8026	1.8026

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.411	Br2	C1	H4	107.411
Br2	C1	H5	107.411	H3	C1	H4	111.451
H3	C1	H5	111.451	H4	C1	H5	111.451

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

using model chemistry: BLYP/TZVP

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	-0.303
2	Br	-0.147
3	H	0.150
4	H	0.150
5	H	0.150

	x	y	z	Total
	0.000	0.000	-1.986	1.986
CHELPG
AIM
ESP

<r²>	50.622
(<r²>)^1/2	7.115

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

using model chemistry: BLYP/TZVP

States and conformations

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