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	hartrees
Energy at 0K	-2601.260084
Energy at 298.15K
HF Energy	-2601.260084
Nuclear repulsion energy	88.155355

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3023	2882	14.01
2	A₁	1338	1275	10.64
3	A₁	609	581	8.72
4	E	3127	2981	3.94
4	E	3127	2981	3.94
5	E	1493	1424	9.42
5	E	1493	1424	9.42
6	E	952	908	9.98
6	E	952	908	9.98

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.538
Br2	0.000	0.000	0.425
H3	0.000	1.044	-1.878
H4	0.904	-0.522	-1.878
H5	-0.904	-0.522	-1.878

	C1	Br2	H3	H4	H5
C1		1.9625	1.0981	1.0981	1.0981
Br2	1.9625		2.5282	2.5282	2.5282
H3	1.0981	2.5282		1.8086	1.8086
H4	1.0981	2.5282	1.8086		1.8086
H5	1.0981	2.5282	1.8086	1.8086

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.035	Br2	C1	H4	108.035
Br2	C1	H5	108.035	H3	C1	H4	110.868
H3	C1	H5	110.868	H4	C1	H5	110.868

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

using model chemistry: PBEPBE/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	-0.674
2	Br	-0.070
3	H	0.248
4	H	0.248
5	H	0.248

	x	y	z	Total
	0.000	0.000	-1.721	1.721
CHELPG
AIM
ESP

<r²>	49.371
(<r²>)^1/2	7.026

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

using model chemistry: PBEPBE/3-21G*

States and conformations

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