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	hartrees
Energy at 0K	-2613.590921
Energy at 298.15K
HF Energy	-2613.590921
Nuclear repulsion energy	88.301493

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3018	2986	19.48
2	A₁	1306	1293	18.83
3	A₁	587	581	10.23
4	E	3126	3093	4.85
4	E	3126	3093	4.86
5	E	1443	1428	8.00
5	E	1443	1428	8.00
6	E	945	935	9.05
6	E	945	935	9.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.536
Br2	0.000	0.000	0.424
H3	0.000	1.040	-1.875
H4	0.901	-0.520	-1.875
H5	-0.901	-0.520	-1.875

	C1	Br2	H3	H4	H5
C1		1.9600	1.0942	1.0942	1.0942
Br2	1.9600		2.5236	2.5236	2.5236
H3	1.0942	2.5236		1.8019	1.8019
H4	1.0942	2.5236	1.8019		1.8019
H5	1.0942	2.5236	1.8019	1.8019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.058	Br2	C1	H4	108.058
Br2	C1	H5	108.058	H3	C1	H4	110.846
H3	C1	H5	110.846	H4	C1	H5	110.846

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

using model chemistry: PBEPBE/6-311G*

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	-0.738
2	Br	-0.054
3	H	0.264
4	H	0.264
5	H	0.264

	x	y	z	Total
	0.000	0.000	-1.904	1.904
CHELPG
AIM
ESP

<r²>	49.656
(<r²>)^1/2	7.047

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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