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

using model chemistry: MP4=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP4=FULL/6-31G*
 hartrees
Energy at 0K-2809.528109
Energy at 298.15K 
HF Energy-2809.183470
Nuclear repulsion energy166.008810
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP4=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3042 2925        
2 A1 1225 1178        
3 A1 614 591        
4 A1 310 298        
5 E 3131 3011        
5 E 3131 3011        
6 E 1508 1450        
6 E 1508 1450        
7 E 618 595        
7 E 618 595        
8 E 126 121        
8 E 126 121        

Unscaled Zero Point Vibrational Energy (zpe) 7978.9 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 7672.5 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP4=FULL/6-31G*
ABC
5.32912 0.05450 0.05450

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G* An error occurred on the server when processing the URL. Please contact the system administrator.

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