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	hartrees
Energy at 0K	-2812.023641
Energy at 298.15K
HF Energy	-2811.688108
Nuclear repulsion energy	165.041682

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3044	2912	24.30
2	A₁	1174	1123	3.12
3	A₁	607	581	75.78
4	A₁	305	292	13.17
5	E	3135	2999	15.15
5	E	3135	2999	15.15
6	E	1454	1391	0.06
6	E	1454	1391	0.06
7	E	580	555	84.83
7	E	580	555	84.83
8	E	105	100	28.67
8	E	105	100	28.67

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.209
Mg2	0.000	0.000	-1.117
Br3	0.000	0.000	1.243
H4	0.000	1.029	-3.618
H5	0.891	-0.515	-3.618
H6	-0.891	-0.515	-3.618

	C1	Mg2	Br3	H4	H5	H6
C1		2.0923	4.4528	1.1074	1.1074	1.1074
Mg2	2.0923		2.3605	2.7044	2.7044	2.7044
Br3	4.4528	2.3605		4.9691	4.9691	4.9691
H4	1.1074	2.7044	4.9691		1.7828	1.7828
H5	1.1074	2.7044	4.9691	1.7828		1.7828
H6	1.1074	2.7044	4.9691	1.7828	1.7828

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.649
Mg2	C1	H5	111.649	Mg2	C1	H6	111.649
H4	C1	H5	107.209	H4	C1	H6	107.209
H5	C1	H6	107.209

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

using model chemistry: CCD/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: CCD/cc-pVDZ

States and conformations

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