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	hartrees
Energy at 0K	-2613.559550
Energy at 298.15K
HF Energy	-2613.464286
Nuclear repulsion energy	88.621731

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	3105	2976	17.87	128.78	0.00	0.01
2	A₁	1327	1272	26.14	0.22	0.39	0.57
3	A₁	616	590	12.43	18.94	0.28	0.44
4	E	3227	3092	2.16	64.51	0.75	0.86
4	E	3227	3092	2.16	64.50	0.75	0.86
5	E	1466	1405	5.67	11.62	0.75	0.86
5	E	1466	1405	5.67	11.62	0.75	0.86
6	E	964	924	5.44	4.62	0.75	0.86
6	E	964	924	5.44	4.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.529
Br2	0.000	0.000	0.422
H3	0.000	1.041	-1.867
H4	0.902	-0.521	-1.867
H5	-0.902	-0.521	-1.867

	C1	Br2	H3	H4	H5
C1		1.9514	1.0948	1.0948	1.0948
Br2	1.9514		2.5148	2.5148	2.5148
H3	1.0948	2.5148		1.8039	1.8039
H4	1.0948	2.5148	1.8039		1.8039
H5	1.0948	2.5148	1.8039	1.8039

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.962	Br2	C1	H4	107.962
Br2	C1	H5	107.962	H3	C1	H4	110.937
H3	C1	H5	110.937	H4	C1	H5	110.937

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

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	-0.124
2	Br	-0.127
3	H	0.084
4	H	0.084
5	H	0.084

	x	y	z	Total
	0.000	0.000	-1.838	1.838
CHELPG
AIM
ESP

<r²>	49.261
(<r²>)^1/2	7.019

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVDZ

States and conformations

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