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	hartrees
Energy at 0K	-2612.000661
Energy at 298.15K
HF Energy	-2612.000661
Nuclear repulsion energy	88.961325

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	3241	2943	27.66	133.47	0.00	0.01
2	A₁	1434	1302	41.10	0.54	0.48	0.65
3	A₁	636	577	26.01	30.55	0.30	0.46
4	E	3366	3056	3.08	70.25	0.75	0.86
4	E	3366	3056	3.08	70.25	0.75	0.86
5	E	1572	1428	5.97	10.42	0.75	0.86
5	E	1572	1428	5.97	10.42	0.75	0.86
6	E	1038	943	4.89	4.06	0.75	0.86
6	E	1038	943	4.89	4.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.527
Br2	0.000	0.000	0.421
H3	0.000	1.033	-1.856
H4	0.895	-0.517	-1.856
H5	-0.895	-0.517	-1.856

	C1	Br2	H3	H4	H5
C1		1.9473	1.0845	1.0845	1.0845
Br2	1.9473		2.5002	2.5002	2.5002
H3	1.0845	2.5002		1.7897	1.7897
H4	1.0845	2.5002	1.7897		1.7897
H5	1.0845	2.5002	1.7897	1.7897

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.679	Br2	C1	H4	107.679
Br2	C1	H5	107.679	H3	C1	H4	111.202
H3	C1	H5	111.202	H4	C1	H5	111.202

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

using model chemistry: HF/cc-pVDZ

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	-0.109
2	Br	-0.164
3	H	0.091
4	H	0.091
5	H	0.091

	x	y	z	Total
	0.000	0.000	-2.144	2.144
CHELPG
AIM
ESP

<r²>	49.017
(<r²>)^1/2	7.001

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

using model chemistry: HF/cc-pVDZ

States and conformations

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