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	hartrees
Energy at 0K	-2613.546507
Energy at 298.15K
HF Energy	-2613.459018
Nuclear repulsion energy	88.677583

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	3111	3111	21.45	114.46	0.00	0.00
2	A₁	1377	1377	25.02	0.36	0.75	0.86
3	A₁	612	612	12.49	21.24	0.28	0.44
4	E	3220	3220	4.93	60.99	0.75	0.86
4	E	3220	3220	4.93	60.99	0.75	0.86
5	E	1511	1511	7.15	11.02	0.75	0.86
5	E	1511	1511	7.15	11.02	0.75	0.86
6	E	989	989	7.85	5.16	0.75	0.86
6	E	989	989	7.85	5.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.531
Br2	0.000	0.000	0.423
H3	0.000	1.031	-1.867
H4	0.893	-0.516	-1.867
H5	-0.893	-0.516	-1.867

	C1	Br2	H3	H4	H5
C1		1.9536	1.0848	1.0848	1.0848
Br2	1.9536		2.5115	2.5115	2.5115
H3	1.0848	2.5115		1.7863	1.7863
H4	1.0848	2.5115	1.7863		1.7863
H5	1.0848	2.5115	1.7863	1.7863

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	108.064	Br2	C1	H4	108.064
Br2	C1	H5	108.064	H3	C1	H4	110.841
H3	C1	H5	110.841	H4	C1	H5	110.841

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

using model chemistry: B2PLYP/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	-0.703
2	Br	-0.068
3	H	0.257
4	H	0.257
5	H	0.257

	x	y	z	Total
	0.000	0.000	-1.975	1.975
CHELPG
AIM
ESP

<r²>	49.434
(<r²>)^1/2	7.031

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

using model chemistry: B2PLYP/6-311G*

States and conformations

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