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	hartrees
Energy at 0K	-2613.707335
Energy at 298.15K
HF Energy	-2613.556198
Nuclear repulsion energy	89.072580

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	3109	2972	17.29	132.86	0.00	0.00
2	A₁	1347	1287	21.21	0.04	0.07	0.13
3	A₁	618	591	11.21	20.51	0.23	0.38
4	E	3211	3069	2.02	54.87	0.75	0.86
4	E	3211	3069	2.02	54.87	0.75	0.86
5	E	1494	1428	5.51	6.32	0.75	0.86
5	E	1494	1428	5.51	6.32	0.75	0.86
6	E	974	931	4.51	2.00	0.75	0.86
6	E	974	931	4.51	2.00	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-1.525
Br2	0.000	0.000	0.420
H3	0.000	1.029	-1.856
H4	0.891	-0.515	-1.856
H5	-0.891	-0.515	-1.856

	C1	Br2	H3	H4	H5
C1		1.9451	1.0813	1.0813	1.0813
Br2	1.9451		2.4983	2.4983	2.4983
H3	1.0813	2.4983		1.7827	1.7827
H4	1.0813	2.4983	1.7827		1.7827
H5	1.0813	2.4983	1.7827	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Br2	C1	H3	107.844	Br2	C1	H4	107.844
Br2	C1	H5	107.844	H3	C1	H4	111.048
H3	C1	H5	111.048	H4	C1	H5	111.048

All results from a given calculation for (methyl bromide)

using model chemistry: B2PLYP=FULL/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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