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	hartrees
Energy at 0K	-2811.995984
Energy at 298.15K
HF Energy	-2811.688194
Nuclear repulsion energy	165.084288

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	3067	2921	13.70	134.46	0.00	0.00
2	A₁	1157	1102	1.88	57.05	0.11	0.19
3	A₁	609	580	77.91	11.46	0.08	0.15
4	A₁	305	291	13.03	17.28	0.19	0.32
5	E	3169	3019	10.15	123.50	0.75	0.86
5	E	3169	3019	10.15	123.50	0.75	0.86
6	E	1448	1379	0.05	3.60	0.75	0.86
6	E	1448	1379	0.05	3.60	0.75	0.86
7	E	579	552	85.74	4.40	0.75	0.86
7	E	579	552	85.74	4.40	0.75	0.86
8	E	104	99	27.99	0.57	0.75	0.86
8	E	104	99	27.99	0.57	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.208
Mg2	0.000	0.000	-1.118
Br3	0.000	0.000	1.243
H4	0.000	1.028	-3.613
H5	0.891	-0.514	-3.613
H6	-0.891	-0.514	-3.613

	C1	Mg2	Br3	H4	H5	H6
C1		2.0903	4.4515	1.1051	1.1051	1.1051
Mg2	2.0903		2.3612	2.6987	2.6987	2.6987
Br3	4.4515	2.3612		4.9639	4.9639	4.9639
H4	1.1051	2.6987	4.9639		1.7811	1.7811
H5	1.1051	2.6987	4.9639	1.7811		1.7811
H6	1.1051	2.6987	4.9639	1.7811	1.7811

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.486
Mg2	C1	H5	111.486	Mg2	C1	H6	111.486
H4	C1	H5	107.384	H4	C1	H6	107.384
H5	C1	H6	107.384

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

using model chemistry: MP2/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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All results from a given calculation for CH3MgBr (Methyl Magnesium Bromide)

using model chemistry: MP2/cc-pVDZ

States and conformations

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