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	hartrees
Energy at 0K	-2814.204330
Energy at 298.15K
HF Energy	-2814.204330
Nuclear repulsion energy	166.069516

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	3025	3025	19.41	152.53	0.00	0.00
2	A₁	1149	1149	0.21	90.31	0.15	0.27
3	A₁	605	605	81.01	13.56	0.11	0.21
4	A₁	297	297	14.78	22.84	0.16	0.28
5	E	3107	3107	10.73	113.00	0.75	0.86
5	E	3107	3107	10.73	112.98	0.75	0.86
6	E	1442	1442	0.00	1.07	0.75	0.86
6	E	1442	1442	0.00	1.07	0.75	0.86
7	E	581	581	72.82	4.15	0.75	0.86
7	E	581	581	72.82	4.15	0.75	0.86
8	E	101	101	25.85	1.05	0.75	0.86
8	E	101	101	25.85	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.187
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		2.0715	4.4227	1.0930	1.0930	1.0930
Mg2	2.0715		2.3512	2.6717	2.6717	2.6717
Br3	4.4227	2.3512		4.9277	4.9277	4.9277
H4	1.0930	2.6717	4.9277		1.7627	1.7627
H5	1.0930	2.6717	4.9277	1.7627		1.7627
H6	1.0930	2.6717	4.9277	1.7627	1.7627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.398
Mg2	C1	H5	111.398	Mg2	C1	H6	111.398
H4	C1	H5	107.478	H4	C1	H6	107.478
H5	C1	H6	107.478

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

using model chemistry: B3PW91/Def2TZVPP

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	-0.671
2	Mg	0.768
3	Br	-0.467
4	H	0.123
5	H	0.123
6	H	0.123

	x	y	z	Total
	0.000	0.000	-2.149	2.149
CHELPG
AIM
ESP

<r²>	194.434
(<r²>)^1/2	13.944

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

using model chemistry: B3PW91/Def2TZVPP

States and conformations

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