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	hartrees
Energy at 0K	-2814.128205
Energy at 298.15K
HF Energy	-2814.128205
Nuclear repulsion energy	164.567517

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	2997	2997	33.66	194.80	0.00	0.00
2	A₁	1149	1149	4.36	110.61	0.18	0.31
3	A₁	590	590	80.76	12.73	0.18	0.31
4	A₁	291	291	14.79	26.30	0.13	0.23
5	E	3078	3078	21.01	125.67	0.75	0.86
5	E	3078	3078	21.01	125.66	0.75	0.86
6	E	1435	1435	0.30	0.18	0.75	0.86
6	E	1435	1435	0.30	0.18	0.75	0.86
7	E	562	562	69.54	8.61	0.75	0.86
7	E	562	562	69.54	8.56	0.75	0.86
8	E	98	98	26.13	1.67	0.75	0.86
8	E	98	98	26.13	1.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	-3.216
Mg2	0.000	0.000	-1.125
Br3	0.000	0.000	1.247
H4	0.000	1.025	-3.622
H5	0.888	-0.513	-3.622
H6	-0.888	-0.513	-3.622

	C1	Mg2	Br3	H4	H5	H6
C1		2.0907	4.4629	1.1029	1.1029	1.1029
Mg2	2.0907		2.3722	2.6997	2.6997	2.6997
Br3	4.4629	2.3722		4.9764	4.9764	4.9764
H4	1.1029	2.6997	4.9764		1.7755	1.7755
H5	1.1029	2.6997	4.9764	1.7755		1.7755
H6	1.1029	2.6997	4.9764	1.7755	1.7755

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	Mg2	Br3	180.000	Mg2	C1	H4	111.646
Mg2	C1	H5	111.646	Mg2	C1	H6	111.646
H4	C1	H5	107.211	H4	C1	H6	107.211
H5	C1	H6	107.212

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

using model chemistry: TPSSh/daug-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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Number	Element	Mulliken
1	C	1.245
2	Mg	-0.858
3	Br	0.040
4	H	-0.142
5	H	-0.142
6	H	-0.142

	x	y	z	Total
	0.000	0.000	-2.176	2.176
CHELPG
AIM
ESP

<r²>	197.854
(<r²>)^1/2	14.066

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

using model chemistry: TPSSh/daug-cc-pVDZ

States and conformations

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