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	hartrees
Energy at 0K	-2814.369473
Energy at 298.15K
HF Energy	-2814.369473
Nuclear repulsion energy	165.582693

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	3043	2916	18.12	131.81	0.00	0.00
2	A₁	1143	1095	1.09	58.51	0.10	0.18
3	A₁	607	581	74.79	12.92	0.09	0.16
4	A₁	300	287	14.62	18.56	0.19	0.32
5	E	3139	3008	7.88	131.53	0.75	0.86
5	E	3139	3008	7.88	131.51	0.75	0.86
6	E	1428	1368	0.01	3.38	0.75	0.86
6	E	1428	1368	0.01	3.38	0.75	0.86
7	E	583	559	85.07	4.28	0.75	0.86
7	E	583	559	85.07	4.28	0.75	0.86
8	E	104	99	25.39	0.62	0.75	0.86
8	E	104	99	25.39	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.193
Mg2	0.000	0.000	-1.119
Br3	0.000	0.000	1.239
H4	0.000	1.026	-3.596
H5	0.888	-0.513	-3.596
H6	-0.888	-0.513	-3.596

	C1	Mg2	Br3	H4	H5	H6
C1		2.0742	4.4321	1.1022	1.1022	1.1022
Mg2	2.0742		2.3580	2.6811	2.6811	2.6811
Br3	4.4321	2.3580		4.9426	4.9426	4.9426
H4	1.1022	2.6811	4.9426		1.7770	1.7770
H5	1.1022	2.6811	4.9426	1.7770		1.7770
H6	1.1022	2.6811	4.9426	1.7770	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.437
Mg2	C1	H5	111.437	Mg2	C1	H6	111.437
H4	C1	H5	107.436	H4	C1	H6	107.436
H5	C1	H6	107.436

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

using model chemistry: mPW1PW91/cc-pVDZ

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	-0.384
2	Mg	0.537
3	Br	-0.330
4	H	0.059
5	H	0.059
6	H	0.059

	x	y	z	Total
	0.000	0.000	-2.189	2.189
CHELPG
AIM
ESP

<r²>	195.041
(<r²>)^1/2	13.966

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

using model chemistry: mPW1PW91/cc-pVDZ

States and conformations

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