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	hartrees
Energy at 0K	-2814.190679
Energy at 298.15K
HF Energy	-2814.190679
Nuclear repulsion energy	164.967535

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	3032	2924	24.98	163.66	0.00	0.00
2	A₁	1178	1136	0.07	78.70	0.29	0.45
3	A₁	592	571	71.59	16.69	0.20	0.33
4	A₁	288	278	17.48	21.77	0.27	0.43
5	E	3115	3004	11.49	125.22	0.75	0.86
5	E	3115	3004	11.49	125.22	0.75	0.86
6	E	1449	1397	2.14	10.01	0.75	0.86
6	E	1449	1397	2.14	10.01	0.75	0.86
7	E	616	594	80.71	0.49	0.75	0.86
7	E	616	594	80.71	0.49	0.75	0.86
8	E	102	98	32.64	0.49	0.75	0.86
8	E	102	98	32.64	0.49	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.206
Mg2	0.000	0.000	-1.126
Br3	0.000	0.000	1.245
H4	0.000	1.018	-3.606
H5	0.881	-0.509	-3.606
H6	-0.881	-0.509	-3.606

	C1	Mg2	Br3	H4	H5	H6
C1		2.0798	4.4504	1.0937	1.0937	1.0937
Mg2	2.0798		2.3706	2.6811	2.6811	2.6811
Br3	4.4504	2.3706		4.9567	4.9567	4.9567
H4	1.0937	2.6811	4.9567		1.7626	1.7626
H5	1.0937	2.6811	4.9567	1.7626		1.7626
H6	1.0937	2.6811	4.9567	1.7626	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.490
Mg2	C1	H5	111.490	Mg2	C1	H6	111.490
H4	C1	H5	107.379	H4	C1	H6	107.379
H5	C1	H6	107.379

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

using model chemistry: B3PW91/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	-0.958
2	Mg	1.097
3	Br	-0.602
4	H	0.155
5	H	0.155
6	H	0.155

	x	y	z	Total
	0.000	0.000	-2.676	2.676
CHELPG
AIM
ESP

<r²>	196.955
(<r²>)^1/2	14.034

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

using model chemistry: B3PW91/TZVP

States and conformations

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