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	hartrees
Energy at 0K	-2812.242896
Energy at 298.15K
HF Energy	-2811.786368
Nuclear repulsion energy	165.806944

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	3054	2910	14.18	201.75	0.00	0.00
2	A₁	1155	1101	0.04	98.12	0.20	0.33
3	A₁	611	582	87.29	11.18	0.16	0.28
4	A₁	303	289	13.81	21.67	0.12	0.22
5	E	3147	2999	10.13	98.76	0.75	0.86
5	E	3147	2999	10.13	98.76	0.75	0.86
6	E	1465	1396	0.15	0.24	0.75	0.86
6	E	1465	1396	0.15	0.24	0.75	0.86
7	E	577	550	72.06	7.95	0.75	0.86
7	E	577	550	72.06	7.95	0.75	0.86
8	E	103	98	30.27	1.41	0.75	0.86
8	E	103	98	30.27	1.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.197
Mg2	0.000	0.000	-1.114
Br3	0.000	0.000	1.238
H4	0.000	1.016	-3.595
H5	0.880	-0.508	-3.595
H6	-0.880	-0.508	-3.595

	C1	Mg2	Br3	H4	H5	H6
C1		2.0827	4.4353	1.0915	1.0915	1.0915
Mg2	2.0827		2.3525	2.6809	2.6809	2.6809
Br3	4.4353	2.3525		4.9390	4.9390	4.9390
H4	1.0915	2.6809	4.9390		1.7603	1.7603
H5	1.0915	2.6809	4.9390	1.7603		1.7603
H6	1.0915	2.6809	4.9390	1.7603	1.7603

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.388
Mg2	C1	H5	111.388	Mg2	C1	H6	111.388
H4	C1	H5	107.489	H4	C1	H6	107.489
H5	C1	H6	107.489

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

using model chemistry: MP2/aug-cc-pVTZ

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

using model chemistry: MP2/aug-cc-pVTZ

States and conformations

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