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	hartrees
Energy at 0K	-2811.181983
Energy at 298.15K
HF Energy	-2811.181983
Nuclear repulsion energy	165.289876

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	2973	2939	25.54	172.42	0.00	0.01
2	A₁	1126	1113	0.81	133.26	0.13	0.23
3	A₁	595	588	74.49	12.63	0.15	0.26
4	A₁	292	288	15.82	29.00	0.17	0.29
5	E	3065	3030	8.83	125.22	0.75	0.86
5	E	3065	3030	8.83	125.22	0.75	0.86
6	E	1413	1397	0.41	0.91	0.75	0.86
6	E	1413	1397	0.41	0.91	0.75	0.86
7	E	602	595	72.57	5.47	0.75	0.86
7	E	602	595	72.57	5.47	0.75	0.86
8	E	152	150	21.86	1.25	0.75	0.86
8	E	152	150	21.86	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.202
Mg2	0.000	0.000	-1.119
Br3	0.000	0.000	1.241
H4	0.000	1.029	-3.602
H5	0.891	-0.514	-3.602
H6	-0.891	-0.514	-3.602

	C1	Mg2	Br3	H4	H5	H6
C1		2.0836	4.4439	1.1035	1.1035	1.1035
Mg2	2.0836		2.3602	2.6880	2.6880	2.6880
Br3	4.4439	2.3602		4.9517	4.9517	4.9517
H4	1.1035	2.6880	4.9517		1.7815	1.7815
H5	1.1035	2.6880	4.9517	1.7815		1.7815
H6	1.1035	2.6880	4.9517	1.7815	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.243
Mg2	C1	H5	111.243	Mg2	C1	H6	111.243
H4	C1	H5	107.643	H4	C1	H6	107.643
H5	C1	H6	107.643

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

using model chemistry: PBEPBEultrafine/6-31+G**

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	-0.900
2	Mg	0.751
3	Br	-0.383
4	H	0.177
5	H	0.177
6	H	0.177

	x	y	z	Total
	0.000	0.000	-2.244	2.244
CHELPG
AIM
ESP

<r²>	196.251
(<r²>)^1/2	14.009

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

using model chemistry: PBEPBEultrafine/6-31+G**

States and conformations

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