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	hartrees
Energy at 0K	-2812.415664
Energy at 298.15K	-2812.409486
HF Energy	-2809.264322
Nuclear repulsion energy	166.051584

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	3154	3154	36.26	95.20	0.01	0.03
2	A₁	1314	1314	0.83	48.91	0.12	0.21
3	A₁	624	624	77.76	14.64	0.11	0.21
4	A₁	311	311	16.07	12.95	0.21	0.34
5	E	3228	3228	27.15	141.04	0.75	0.86
5	E	3228	3228	27.15	141.04	0.75	0.86
6	E	1595	1595	0.07	5.46	0.75	0.86
6	E	1595	1595	0.07	5.46	0.75	0.86
7	E	627	627	93.89	3.62	0.75	0.86
7	E	627	627	93.89	3.62	0.75	0.86
8	E	126	126	33.65	0.28	0.75	0.86
8	E	126	126	33.65	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.197
Mg2	0.000	0.000	-1.108
Br3	0.000	0.000	1.237
H4	0.000	1.013	-3.602
H5	0.877	-0.506	-3.602
H6	-0.877	-0.506	-3.602

	C1	Mg2	Br3	H4	H5	H6
C1		2.0895	4.4339	1.0908	1.0908	1.0908
Mg2	2.0895		2.3444	2.6925	2.6925	2.6925
Br3	4.4339	2.3444		4.9440	4.9440	4.9440
H4	1.0908	2.6925	4.9440		1.7541	1.7541
H5	1.0908	2.6925	4.9440	1.7541		1.7541
H6	1.0908	2.6925	4.9440	1.7541	1.7541

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.810
Mg2	C1	H5	111.810	Mg2	C1	H6	111.810
H4	C1	H5	107.035	H4	C1	H6	107.035
H5	C1	H6	107.035

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

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

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