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	hartrees
Energy at 0K	-2601.345385
Energy at 298.15K
HF Energy	-2601.345385
Nuclear repulsion energy	88.928504

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	3107	2983	13.51	100.03	0.00	0.00
2	A₁	1393	1337	9.63	2.29	0.57	0.73
3	A₁	644	618	9.41	15.89	0.28	0.44
4	E	3214	3085	2.50	56.62	0.75	0.86
4	E	3214	3085	2.50	56.62	0.75	0.86
5	E	1539	1478	10.63	18.35	0.75	0.86
5	E	1539	1478	10.63	18.35	0.75	0.86
6	E	991	952	10.27	7.12	0.75	0.86
6	E	991	952	10.28	7.12	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.524
Br2	0.000	0.000	0.421
H3	0.000	1.035	-1.864
H4	0.897	-0.518	-1.864
H5	-0.897	-0.518	-1.864

	C1	Br2	H3	H4	H5
C1		1.9445	1.0898	1.0898	1.0898
Br2	1.9445		2.5083	2.5083	2.5083
H3	1.0898	2.5083		1.7934	1.7934
H4	1.0898	2.5083	1.7934		1.7934
H5	1.0898	2.5083	1.7934	1.7934

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.185	Br2	C1	H4	108.185
Br2	C1	H5	108.185	H3	C1	H4	110.726
H3	C1	H5	110.726	H4	C1	H5	110.726

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

using model chemistry: HSEh1PBE/3-21G*

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	-0.697
2	Br	-0.077
3	H	0.258
4	H	0.258
5	H	0.258

	x	y	z	Total
	0.000	0.000	-1.783	1.783
CHELPG
AIM
ESP

<r²>	48.794
(<r²>)^1/2	6.985

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

using model chemistry: HSEh1PBE/3-21G*

States and conformations

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