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	hartrees
Energy at 0K	-2813.735934
Energy at 298.15K
HF Energy	-2813.591198
Nuclear repulsion energy	166.040504

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	3036	2913	19.88	156.08	0.00	0.00
2	A₁	1167	1120	1.23	83.01	0.17	0.28
3	A₁	608	583	78.24	12.47	0.12	0.21
4	A₁	301	289	14.67	21.21	0.18	0.30
5	E	3114	2988	13.24	118.14	0.75	0.86
5	E	3114	2988	13.24	118.14	0.75	0.86
6	E	1465	1405	0.02	0.90	0.75	0.86
6	E	1465	1405	0.02	0.90	0.75	0.86
7	E	588	564	70.07	5.32	0.75	0.86
7	E	588	564	70.08	5.32	0.75	0.86
8	E	101	97	27.04	0.86	0.75	0.86
8	E	101	97	27.04	0.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.190
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.236
H4	0.000	1.016	-3.587
H5	0.880	-0.508	-3.587
H6	-0.880	-0.508	-3.587

	C1	Mg2	Br3	H4	H5	H6
C1		2.0763	4.4269	1.0908	1.0908	1.0908
Mg2	2.0763		2.3505	2.6735	2.6735	2.6735
Br3	4.4269	2.3505		4.9293	4.9293	4.9293
H4	1.0908	2.6735	4.9293		1.7600	1.7600
H5	1.0908	2.6735	4.9293	1.7600		1.7600
H6	1.0908	2.6735	4.9293	1.7600	1.7600

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.319
Mg2	C1	H5	111.319	Mg2	C1	H6	111.319
H4	C1	H5	107.562	H4	C1	H6	107.562
H5	C1	H6	107.562

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

using model chemistry: B2PLYP/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	-0.546
2	Mg	0.589
3	Br	-0.380
4	H	0.112
5	H	0.112
6	H	0.112

	x	y	z	Total
	0.000	0.000	-2.156	2.156
CHELPG
AIM
ESP

<r²>	194.843
(<r²>)^1/2	13.959

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

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

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