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	hartrees
Energy at 0K	-2814.157964
Energy at 298.15K
HF Energy	-2814.157964
Nuclear repulsion energy	165.336216

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3026	2920	18.54
2	A₁	1136	1096	1.52
3	A₁	603	581	74.15
4	A₁	298	287	14.63
5	E	3121	3012	8.18
5	E	3121	3012	8.19
6	E	1421	1371	0.01
6	E	1421	1371	0.01
7	E	582	561	83.47
7	E	582	561	83.47
8	E	103	100	24.73
8	E	103	100	24.73

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.198
Mg2	0.000	0.000	-1.121
Br3	0.000	0.000	1.241
H4	0.000	1.028	-3.601
H5	0.890	-0.514	-3.601
H6	-0.890	-0.514	-3.601

	C1	Mg2	Br3	H4	H5	H6
C1		2.0771	4.4387	1.1038	1.1038	1.1038
Mg2	2.0771		2.3616	2.6845	2.6845	2.6845
Br3	4.4387	2.3616		4.9495	4.9495	4.9495
H4	1.1038	2.6845	4.9495		1.7798	1.7798
H5	1.1038	2.6845	4.9495	1.7798		1.7798
H6	1.1038	2.6845	4.9495	1.7798	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.412
Mg2	C1	H5	111.412	Mg2	C1	H6	111.412
H4	C1	H5	107.463	H4	C1	H6	107.463
H5	C1	H6	107.463

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

using model chemistry: B3PW91/cc-pVDZ

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	-0.379
2	Mg	0.534
3	Br	-0.329
4	H	0.058
5	H	0.058
6	H	0.058

	x	y	z	Total
	0.000	0.000	-2.200	2.200
CHELPG
AIM
ESP

<r²>	195.521
(<r²>)^1/2	13.983

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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