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	hartrees
Energy at 0K	-2811.128499
Energy at 298.15K
HF Energy	-2811.020000
Nuclear repulsion energy	166.553323

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	3073	3073	15.44	110.48	0.00	0.00
2	A₁	1207	1207	5.49	55.35	0.08	0.15
3	A₁	614	614	67.08	11.22	0.08	0.15
4	A₁	308	308	13.21	20.04	0.18	0.31
5	E	3159	3159	13.38	119.98	0.75	0.86
5	E	3159	3159	13.38	119.98	0.75	0.86
6	E	1499	1499	0.18	4.40	0.75	0.86
6	E	1499	1499	0.18	4.40	0.75	0.86
7	E	618	618	85.14	2.57	0.75	0.86
7	E	618	618	85.14	2.57	0.75	0.86
8	E	127	127	23.85	0.54	0.75	0.86
8	E	127	127	23.85	0.54	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.185
Mg2	0.000	0.000	-1.106
Br3	0.000	0.000	1.232
H4	0.000	1.017	-3.583
H5	0.881	-0.509	-3.583
H6	-0.881	-0.509	-3.583

	C1	Mg2	Br3	H4	H5	H6
C1		2.0792	4.4175	1.0924	1.0924	1.0924
Mg2	2.0792		2.3383	2.6782	2.6782	2.6782
Br3	4.4175	2.3383		4.9220	4.9220	4.9220
H4	1.0924	2.6782	4.9220		1.7619	1.7619
H5	1.0924	2.6782	4.9220	1.7619		1.7619
H6	1.0924	2.6782	4.9220	1.7619	1.7619

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.380
Mg2	C1	H5	111.380	Mg2	C1	H6	111.380
H4	C1	H5	107.497	H4	C1	H6	107.497
H5	C1	H6	107.497

All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

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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All results from a given calculation for CH3MgBr (Methyl Magnesium Bromide)

using model chemistry: B2PLYP=FULLultrafine/6-31G**

States and conformations

All results from a given calculation for CH₃MgBr (Methyl Magnesium Bromide)