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	hartrees
Energy at 0K	-2800.653020
Energy at 298.15K
HF Energy	-2800.653020
Nuclear repulsion energy	167.433897

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	3005	2902	19.60	92.56	0.00	0.00
2	A₁	1249	1206	0.42	49.85	0.04	0.07
3	A₁	623	602	61.70	9.95	0.04	0.07
4	A₁	316	305	10.34	18.17	0.16	0.28
5	E	3080	2974	15.76	120.61	0.75	0.86
5	E	3080	2974	15.76	120.61	0.75	0.86
6	E	1538	1485	0.09	5.73	0.75	0.86
6	E	1538	1485	0.09	5.73	0.75	0.86
7	E	651	628	101.08	3.25	0.75	0.86
7	E	651	628	101.08	3.25	0.75	0.86
8	E	122	118	21.77	0.28	0.75	0.86
8	E	122	118	21.77	0.28	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.177
Mg2	0.000	0.000	-1.091
Br3	0.000	0.000	1.225
H4	0.000	1.027	-3.574
H5	0.889	-0.514	-3.574
H6	-0.889	-0.514	-3.574

	C1	Mg2	Br3	H4	H5	H6
C1		2.0858	4.4019	1.1010	1.1010	1.1010
Mg2	2.0858		2.3160	2.6866	2.6866	2.6866
Br3	4.4019	2.3160		4.9072	4.9072	4.9072
H4	1.1010	2.6866	4.9072		1.7789	1.7789
H5	1.1010	2.6866	4.9072	1.7789		1.7789
H6	1.1010	2.6866	4.9072	1.7789	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.116
Mg2	C1	H5	111.116	Mg2	C1	H6	111.116
H4	C1	H5	107.777	H4	C1	H6	107.777
H5	C1	H6	107.777

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

using model chemistry: TPSSh/3-21G*

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	-0.968
2	Mg	0.691
3	Br	-0.336
4	H	0.204
5	H	0.204
6	H	0.204

	x	y	z	Total
	0.000	0.000	-1.798	1.798
CHELPG
AIM
ESP

<r²>	191.727
(<r²>)^1/2	13.847

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

using model chemistry: TPSSh/3-21G*

States and conformations

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