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	hartrees
Energy at 0K	-2814.623461
Energy at 298.15K
HF Energy	-2814.623461
Nuclear repulsion energy	166.516009

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	3041	2911	20.25	152.33	0.00	0.00
2	A₁	1153	1104	0.52	80.88	0.15	0.27
3	A₁	613	586	82.24	13.07	0.12	0.21
4	A₁	301	288	15.37	20.97	0.17	0.30
5	E	3125	2991	11.78	119.50	0.75	0.86
5	E	3125	2991	11.78	119.49	0.75	0.86
6	E	1450	1388	0.00	0.88	0.75	0.86
6	E	1450	1388	0.00	0.88	0.75	0.86
7	E	581	556	71.04	5.17	0.75	0.86
7	E	581	556	71.05	5.17	0.75	0.86
8	E	103	98	26.40	0.84	0.75	0.86
8	E	103	98	26.40	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.178
Mg2	0.000	0.000	-1.112
Br3	0.000	0.000	1.233
H4	0.000	1.015	-3.576
H5	0.879	-0.507	-3.576
H6	-0.879	-0.507	-3.576

	C1	Mg2	Br3	H4	H5	H6
C1		2.0662	4.4110	1.0899	1.0899	1.0899
Mg2	2.0662		2.3449	2.6645	2.6645	2.6645
Br3	4.4110	2.3449		4.9145	4.9145	4.9145
H4	1.0899	2.6645	4.9145		1.7577	1.7577
H5	1.0899	2.6645	4.9145	1.7577		1.7577
H6	1.0899	2.6645	4.9145	1.7577	1.7577

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.394
Mg2	C1	H5	111.394	Mg2	C1	H6	111.394
H4	C1	H5	107.482	H4	C1	H6	107.482
H5	C1	H6	107.482

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

using model chemistry: B1B95/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	-0.565
2	Mg	0.576
3	Br	-0.373
4	H	0.121
5	H	0.121
6	H	0.121

	x	y	z	Total
	0.000	0.000	-2.163	2.163
CHELPG
AIM
ESP

<r²>	193.472
(<r²>)^1/2	13.909

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

using model chemistry: B1B95/cc-pVTZ

States and conformations

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