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	hartrees
Energy at 0K	-2814.164699
Energy at 298.15K
HF Energy	-2814.164699
Nuclear repulsion energy	165.012956

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	3019	3019	23.69	192.56	0.00	0.00
2	A₁	1126	1126	1.07	105.16	0.20	0.33
3	A₁	596	596	81.80	13.41	0.19	0.32
4	A₁	293	293	15.04	26.21	0.13	0.23
5	E	3111	3111	12.88	113.65	0.75	0.86
5	E	3111	3111	12.88	113.64	0.75	0.86
6	E	1412	1412	0.02	0.20	0.75	0.86
6	E	1412	1412	0.02	0.21	0.75	0.86
7	E	560	560	69.83	7.15	0.75	0.86
7	E	560	560	69.83	7.15	0.75	0.86
8	E	99	99	25.93	1.62	0.75	0.86
8	E	99	99	25.94	1.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.204
Mg2	0.000	0.000	-1.124
Br3	0.000	0.000	1.244
H4	0.000	1.025	-3.608
H5	0.887	-0.512	-3.608
H6	-0.887	-0.512	-3.608

	C1	Mg2	Br3	H4	H5	H6
C1		2.0804	4.4479	1.1014	1.1014	1.1014
Mg2	2.0804		2.3675	2.6872	2.6872	2.6872
Br3	4.4479	2.3675		4.9586	4.9586	4.9586
H4	1.1014	2.6872	4.9586		1.7749	1.7749
H5	1.1014	2.6872	4.9586	1.7749		1.7749
H6	1.1014	2.6872	4.9586	1.7749	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.500
Mg2	C1	H5	111.500	Mg2	C1	H6	111.500
H4	C1	H5	107.368	H4	C1	H6	107.368
H5	C1	H6	107.368

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

using model chemistry: B3PW91/daug-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	1.299
2	Mg	-0.787
3	Br	0.032
4	H	-0.182
5	H	-0.182
6	H	-0.182

	x	y	z	Total
	0.000	0.000	-2.243	2.243
CHELPG
AIM
ESP

<r²>	196.626
(<r²>)^1/2	14.022

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

using model chemistry: B3PW91/daug-cc-pVDZ

States and conformations

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