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	hartrees
Energy at 0K	-2813.774902
Energy at 298.15K
HF Energy	-2813.774902
Nuclear repulsion energy	166.233352

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	3036	18.07	153.18	0.00	0.00
2	A₁	1148	1148	0.13	91.11	0.15	0.27
3	A₁	608	608	80.18	13.63	0.11	0.20
4	A₁	299	299	14.87	22.70	0.16	0.28
5	E	3121	3121	9.79	112.49	0.75	0.86
5	E	3121	3121	9.79	112.50	0.75	0.86
6	E	1442	1442	0.00	1.01	0.75	0.86
6	E	1442	1442	0.00	1.00	0.75	0.86
7	E	582	582	73.39	4.24	0.75	0.86
7	E	582	582	73.39	4.23	0.75	0.86
8	E	101	101	25.82	1.04	0.75	0.86
8	E	101	101	25.82	1.04	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.183
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.235
H4	0.000	1.018	-3.581
H5	0.881	-0.509	-3.581
H6	-0.881	-0.509	-3.581

	C1	Mg2	Br3	H4	H5	H6
C1		2.0689	4.4179	1.0928	1.0928	1.0928
Mg2	2.0689		2.3489	2.6685	2.6685	2.6685
Br3	4.4179	2.3489		4.9221	4.9221	4.9221
H4	1.0928	2.6685	4.9221		1.7628	1.7628
H5	1.0928	2.6685	4.9221	1.7628		1.7628
H6	1.0928	2.6685	4.9221	1.7628	1.7628

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.351
Mg2	C1	H5	111.351	Mg2	C1	H6	111.351
H4	C1	H5	107.528	H4	C1	H6	107.528
H5	C1	H6	107.528

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

using model chemistry: HSEh1PBE/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	-0.653
2	Mg	0.770
3	Br	-0.465
4	H	0.116
5	H	0.116
6	H	0.116

	x	y	z	Total
	0.000	0.000	-2.146	2.146
CHELPG
AIM
ESP

<r²>	194.112
(<r²>)^1/2	13.932

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

using model chemistry: HSEh1PBE/Def2TZVPP

States and conformations

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