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	hartrees
Energy at 0K	-2814.158888
Energy at 298.15K
HF Energy	-2814.158888
Nuclear repulsion energy	165.589893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3019	2907	25.53
2	A₁	1194	1150	0.03
3	A₁	605	582	80.63
4	A₁	298	287	16.07
5	E	3097	2981	15.27
5	E	3097	2981	15.27
6	E	1472	1417	0.43
6	E	1472	1417	0.43
7	E	604	581	83.76
7	E	604	581	83.76
8	E	109	105	27.57
8	E	109	105	27.57

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.196
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.240
H4	0.000	1.017	-3.604
H5	0.880	-0.508	-3.604
H6	-0.880	-0.508	-3.604

	C1	Mg2	Br3	H4	H5	H6
C1		2.0783	4.4355	1.0956	1.0956	1.0956
Mg2	2.0783		2.3571	2.6866	2.6866	2.6866
Br3	4.4355	2.3571		4.9495	4.9495	4.9495
H4	1.0956	2.6866	4.9495		1.7608	1.7608
H5	1.0956	2.6866	4.9495	1.7608		1.7608
H6	1.0956	2.6866	4.9495	1.7608	1.7608

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.894
Mg2	C1	H5	111.894	Mg2	C1	H6	111.894
H4	C1	H5	106.944	H4	C1	H6	106.944
H5	C1	H6	106.944

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

using model chemistry: B3PW91/6-311G*

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	-1.083
2	Mg	0.752
3	Br	-0.389
4	H	0.240
5	H	0.240
6	H	0.240

	x	y	z	Total
	0.000	0.000	-2.287	2.287
CHELPG
AIM
ESP

<r²>	195.568
(<r²>)^1/2	13.985

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

using model chemistry: B3PW91/6-311G*

States and conformations

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