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	hartrees
Energy at 0K	-2812.067002
Energy at 298.15K
HF Energy	-2812.067002
Nuclear repulsion energy	166.957900

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	3064	2925	15.79	104.96	0.00	0.00
2	A₁	1206	1151	1.76	55.78	0.07	0.13
3	A₁	620	592	70.30	11.93	0.09	0.16
4	A₁	307	293	14.12	18.97	0.18	0.30
5	E	3151	3009	11.58	122.77	0.75	0.86
5	E	3151	3009	11.58	122.77	0.75	0.86
6	E	1494	1426	0.00	4.54	0.75	0.86
6	E	1494	1426	0.00	4.54	0.75	0.86
7	E	616	588	86.37	2.29	0.75	0.86
7	E	616	588	86.37	2.29	0.75	0.86
8	E	127	121	24.23	0.50	0.75	0.86
8	E	127	121	24.23	0.50	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.174
Mg2	0.000	0.000	-1.104
Br3	0.000	0.000	1.229
H4	0.000	1.018	-3.577
H5	0.881	-0.509	-3.577
H6	-0.881	-0.509	-3.577

	C1	Mg2	Br3	H4	H5	H6
C1		2.0705	4.4032	1.0943	1.0943	1.0943
Mg2	2.0705		2.3327	2.6742	2.6742	2.6742
Br3	4.4032	2.3327		4.9123	4.9123	4.9123
H4	1.0943	2.6742	4.9123		1.7625	1.7625
H5	1.0943	2.6742	4.9123	1.7625		1.7625
H6	1.0943	2.6742	4.9123	1.7625	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.585
Mg2	C1	H5	111.585	Mg2	C1	H6	111.585
H4	C1	H5	107.277	H4	C1	H6	107.277
H5	C1	H6	107.277

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

using model chemistry: B1B95/6-31G**

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	-0.806
2	Mg	0.568
3	Br	-0.291
4	H	0.176
5	H	0.176
6	H	0.176

	x	y	z	Total
	0.000	0.000	-2.102	2.102
CHELPG
AIM
ESP

<r²>	192.321
(<r²>)^1/2	13.868

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

using model chemistry: B1B95/6-31G**

States and conformations

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