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	hartrees
Energy at 0K	-2814.558228
Energy at 298.15K
HF Energy	-2814.558228
Nuclear repulsion energy	165.439705

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	3053	2921	24.99	163.61	0.00	0.01
2	A₁	1181	1130	0.06	77.59	0.29	0.45
3	A₁	603	577	74.06	17.09	0.20	0.33
4	A₁	292	280	17.97	21.49	0.27	0.43
5	E	3138	3003	11.86	126.17	0.75	0.86
5	E	3138	3003	11.86	126.16	0.75	0.86
6	E	1454	1392	2.03	10.22	0.75	0.86
6	E	1454	1392	2.03	10.22	0.75	0.86
7	E	616	589	78.99	0.44	0.75	0.86
7	E	616	589	78.99	0.44	0.75	0.86
8	E	102	98	32.97	0.49	0.75	0.86
8	E	102	98	32.97	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.196
Mg2	0.000	0.000	-1.123
Br3	0.000	0.000	1.241
H4	0.000	1.015	-3.596
H5	0.879	-0.507	-3.596
H6	-0.879	-0.507	-3.596

	C1	Mg2	Br3	H4	H5	H6
C1		2.0733	4.4374	1.0905	1.0905	1.0905
Mg2	2.0733		2.3641	2.6731	2.6731	2.6731
Br3	4.4374	2.3641		4.9424	4.9424	4.9424
H4	1.0905	2.6731	4.9424		1.7574	1.7574
H5	1.0905	2.6731	4.9424	1.7574		1.7574
H6	1.0905	2.6731	4.9424	1.7574	1.7574

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.503
Mg2	C1	H5	111.503	Mg2	C1	H6	111.503
H4	C1	H5	107.365	H4	C1	H6	107.365
H5	C1	H6	107.365

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

using model chemistry: B1B95/TZVP

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	-0.941
2	Mg	1.095
3	Br	-0.601
4	H	0.149
5	H	0.149
6	H	0.149

	x	y	z	Total
	0.000	0.000	-2.635	2.635
CHELPG
AIM
ESP

<r²>	195.948
(<r²>)^1/2	13.998

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

using model chemistry: B1B95/TZVP

States and conformations

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