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	hartrees
Energy at 0K	-2813.761201
Energy at 298.15K
HF Energy	-2813.761201
Nuclear repulsion energy	165.130267

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	2922	23.66	165.11	0.00	0.00
2	A₁	1177	1130	0.12	79.59	0.30	0.46
3	A₁	596	572	71.12	16.94	0.20	0.33
4	A₁	290	278	17.53	21.62	0.27	0.43
5	E	3130	3005	10.34	124.88	0.75	0.86
5	E	3130	3005	10.34	124.90	0.75	0.86
6	E	1449	1392	2.32	9.91	0.75	0.86
6	E	1449	1392	2.32	9.91	0.75	0.86
7	E	617	592	81.23	0.50	0.75	0.86
7	E	617	592	81.23	0.50	0.75	0.86
8	E	102	98	32.68	0.51	0.75	0.86
8	E	102	98	32.68	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.202
Mg2	0.000	0.000	-1.125
Br3	0.000	0.000	1.243
H4	0.000	1.018	-3.602
H5	0.881	-0.509	-3.602
H6	-0.881	-0.509	-3.602

	C1	Mg2	Br3	H4	H5	H6
C1		2.0772	4.4456	1.0934	1.0934	1.0934
Mg2	2.0772		2.3683	2.6781	2.6781	2.6781
Br3	4.4456	2.3683		4.9513	4.9513	4.9513
H4	1.0934	2.6781	4.9513		1.7626	1.7626
H5	1.0934	2.6781	4.9513	1.7626		1.7626
H6	1.0934	2.6781	4.9513	1.7626	1.7626

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.459
Mg2	C1	H5	111.459	Mg2	C1	H6	111.459
H4	C1	H5	107.412	H4	C1	H6	107.412
H5	C1	H6	107.412

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

using model chemistry: HSEh1PBE/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	-0.960
2	Mg	1.099
3	Br	-0.603
4	H	0.155
5	H	0.155
6	H	0.155

	x	y	z	Total
	0.000	0.000	-2.675	2.675
CHELPG
AIM
ESP

	x	y	z
x	5.250	0.000	0.000
y	0.000	5.250	-0.000
z	0.000	-0.000	11.040

<r²>	196.634
(<r²>)^1/2	14.023

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

using model chemistry: HSEh1PBE/TZVP

States and conformations

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