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	hartrees
Energy at 0K	-2814.401389
Energy at 298.15K
HF Energy	-2814.401389
Nuclear repulsion energy	165.281159

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	3048	2908	24.65	161.05	0.00	0.01
2	A₁	1184	1130	0.20	76.88	0.29	0.45
3	A₁	597	570	71.79	16.37	0.20	0.33
4	A₁	291	278	17.44	20.87	0.27	0.43
5	E	3133	2989	11.15	123.93	0.75	0.86
5	E	3133	2989	11.15	123.92	0.75	0.86
6	E	1455	1388	2.14	9.87	0.75	0.86
6	E	1455	1388	2.14	9.87	0.75	0.86
7	E	617	589	82.46	0.55	0.75	0.86
7	E	617	589	82.47	0.55	0.75	0.86
8	E	102	97	33.36	0.48	0.75	0.86
8	E	102	97	33.36	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.199
Mg2	0.000	0.000	-1.124
Br3	0.000	0.000	1.242
H4	0.000	1.016	-3.600
H5	0.880	-0.508	-3.600
H6	-0.880	-0.508	-3.600

	C1	Mg2	Br3	H4	H5	H6
C1		2.0758	4.4417	1.0924	1.0924	1.0924
Mg2	2.0758		2.3659	2.6769	2.6769	2.6769
Br3	4.4417	2.3659		4.9479	4.9479	4.9479
H4	1.0924	2.6769	4.9479		1.7602	1.7602
H5	1.0924	2.6769	4.9479	1.7602		1.7602
H6	1.0924	2.6769	4.9479	1.7602	1.7602

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.520
Mg2	C1	H5	111.520	Mg2	C1	H6	111.520
H4	C1	H5	107.347	H4	C1	H6	107.347
H5	C1	H6	107.347

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

using model chemistry: mPW1PW91/TZVP

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	-0.958
2	Mg	1.105
3	Br	-0.606
4	H	0.153
5	H	0.153
6	H	0.153

	x	y	z	Total
	0.000	0.000	-2.661	2.661
CHELPG
AIM
ESP

<r²>	196.298
(<r²>)^1/2	14.011

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

using model chemistry: mPW1PW91/TZVP

States and conformations

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