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All results from a given calculation for Zn(CH3)2 (dimethyl zinc)

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-1857.225787
Energy at 298.15K-1857.231273
Nuclear repulsion energy165.436935
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 MP3/6-31G*
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' 3093 2903 0.00      
2 A1' 1333 1251 0.00      
3 A1' 530 498 0.00      
4 A1" 27 25 0.00      
5 A2" 3092 2902 30.88      
6 A2" 1328 1246 5.87      
7 A2" 637 598 39.49      
8 E' 3169 2974 38.43      
8 E' 3169 2974 38.43      
9 E' 1504 1412 1.32      
9 E' 1504 1412 1.32      
10 E' 761 715 96.68      
10 E' 761 715 96.68      
11 E' 125 117 3.72      
11 E' 125 117 3.72      
12 E" 3168 2974 0.00      
12 E" 3168 2974 0.00      
13 E" 1503 1411 0.00      
13 E" 1503 1411 0.00      
14 E" 656 615 0.00      
14 E" 656 615 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15905.0 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 14928.5 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 MP3/6-31G*
ABC
2.70972 0.13407 0.13407

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is D3h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.000
C2 0.000 0.000 1.930
C3 0.000 0.000 -1.930
H4 0.000 1.014 2.344
H5 0.000 1.014 -2.344
H6 -0.878 -0.507 2.344
H7 0.878 -0.507 2.344
H8 0.878 -0.507 -2.344
H9 -0.878 -0.507 -2.344

Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn11.93011.93012.55412.55412.55412.55412.55412.5541
C21.93013.86021.09554.39291.09551.09554.39294.3929
C31.93013.86024.39291.09554.39294.39291.09551.0955
H42.55411.09554.39294.68821.75681.75685.00655.0065
H52.55414.39291.09554.68825.00655.00651.75681.7568
H62.55411.09554.39291.75685.00651.75685.00654.6882
H72.55411.09554.39291.75685.00651.75684.68825.0065
H82.55414.39291.09555.00651.75685.00654.68821.7568
H92.55414.39291.09555.00651.75684.68825.00651.7568

picture of dimethyl zinc state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 H4 112.204 Zn1 C2 H6 112.204
Zn1 C2 H7 112.204 Zn1 C3 H5 112.204
Zn1 C3 H8 112.204 Zn1 C3 H9 112.204
C2 Zn1 C3 180.000 H4 C2 H6 106.606
H4 C2 H7 106.606 H5 C3 H8 106.606
H5 C3 H9 106.606 H6 C2 H7 106.606
H8 C3 H9 106.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability