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	hartrees
Energy at 0K	-2611.145416
Energy at 298.15K
HF Energy	-2611.145416
Nuclear repulsion energy	88.294406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2987	14.58
2	A₁	1310	1288	20.45
3	A₁	596	586	10.91
4	E	3149	3097	2.90
4	E	3149	3097	2.90
5	E	1459	1434	6.08
5	E	1459	1434	6.08
6	E	944	928	6.90
6	E	944	928	6.90

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.536
Br2	0.000	0.000	0.424
H3	0.000	1.044	-1.873
H4	0.904	-0.522	-1.873
H5	-0.904	-0.522	-1.873

	C1	Br2	H3	H4	H5
C1		1.9597	1.0968	1.0968	1.0968
Br2	1.9597		2.5225	2.5225	2.5225
H3	1.0968	2.5225		1.8080	1.8080
H4	1.0968	2.5225	1.8080		1.8080
H5	1.0968	2.5225	1.8080	1.8080

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.877	Br2	C1	H4	107.877
Br2	C1	H5	107.877	H3	C1	H4	111.018
H3	C1	H5	111.018	H4	C1	H5	111.018

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.513
2	Br	-0.120
3	H	0.211
4	H	0.211
5	H	0.211

	x	y	z	Total
	0.000	0.000	-1.869	1.869
CHELPG
AIM
ESP

<r²>	49.332
(<r²>)^1/2	7.024

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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