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	hartrees
Energy at 0K	-2814.256190
Energy at 298.15K
HF Energy	-2814.256190
Nuclear repulsion energy	166.059314

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3022	2906	19.73
2	A₁	1151	1107	0.47
3	A₁	604	581	80.61
4	A₁	298	287	14.88
5	E	3103	2984	11.38
5	E	3103	2984	11.38
6	E	1444	1388	0.00
6	E	1444	1388	0.00
7	E	582	560	72.66
7	E	582	560	72.66
8	E	102	98	26.29
8	E	102	98	26.29

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.188
Mg2	0.000	0.000	-1.115
Br3	0.000	0.000	1.236
H4	0.000	1.018	-3.586
H5	0.881	-0.509	-3.586
H6	-0.881	-0.509	-3.586

	C1	Mg2	Br3	H4	H5	H6
C1		2.0728	4.4237	1.0931	1.0931	1.0931
Mg2	2.0728		2.3508	2.6730	2.6730	2.6730
Br3	4.4237	2.3508		4.9287	4.9287	4.9287
H4	1.0931	2.6730	4.9287		1.7629	1.7629
H5	1.0931	2.6730	4.9287	1.7629		1.7629
H6	1.0931	2.6730	4.9287	1.7629	1.7629

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.396
Mg2	C1	H5	111.396	Mg2	C1	H6	111.396
H4	C1	H5	107.479	H4	C1	H6	107.479
H5	C1	H6	107.479

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

using model chemistry: B3PW91/cc-pVTZ

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	-0.495
2	Mg	0.576
3	Br	-0.372
4	H	0.097
5	H	0.097
6	H	0.097

	x	y	z	Total
	0.000	0.000	-2.189	2.189
CHELPG
AIM
ESP

<r²>	194.443
(<r²>)^1/2	13.944

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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