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	hartrees
Energy at 0K	-2614.161029
Energy at 298.15K
HF Energy	-2614.161029
Nuclear repulsion energy	88.543115

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3082	2979	16.66
2	A₁	1330	1285	20.98
3	A₁	591	571	12.14
4	E	3186	3079	2.27
4	E	3186	3079	2.27
5	E	1477	1428	5.72
5	E	1477	1428	5.72
6	E	963	931	4.68
6	E	963	931	4.68

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.536
Br2	0.000	0.000	0.423
H3	0.000	1.032	-1.865
H4	0.894	-0.516	-1.865
H5	-0.894	-0.516	-1.865

	C1	Br2	H3	H4	H5
C1		1.9590	1.0835	1.0835	1.0835
Br2	1.9590		2.5099	2.5099	2.5099
H3	1.0835	2.5099		1.7883	1.7883
H4	1.0835	2.5099	1.7883		1.7883
H5	1.0835	2.5099	1.7883	1.7883

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.657	Br2	C1	H4	107.657
Br2	C1	H5	107.657	H3	C1	H4	111.222
H3	C1	H5	111.222	H4	C1	H5	111.222

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

using model chemistry: B3LYP/cc-pVTZ

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	-0.256
2	Br	-0.126
3	H	0.127
4	H	0.127
5	H	0.127

	x	y	z	Total
	0.000	0.000	-1.930	1.930
CHELPG
AIM
ESP

<r²>	49.489
(<r²>)^1/2	7.035

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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