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

using model chemistry: MP2=FULL/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at MP2=FULL/6-311G*
 hartrees
Energy at 0K-1858.026886
Energy at 298.15K 
Nuclear repulsion energy166.942758
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 MP2=FULL/6-311G*
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' 3081 2918 0.00      
2 A1' 1332 1261 0.00      
3 A1' 554 525 0.00      
4 A1" 13i 12i 0.00      
5 A2" 3080 2917 51.83      
6 A2" 1333 1262 28.29      
7 A2" 654 619 38.98      
8 E' 3165 2998 40.51      
8 E' 3165 2998 40.51      
9 E' 1500 1421 9.35      
9 E' 1500 1421 9.35      
10 E' 780 739 91.56      
10 E' 780 739 91.56      
11 E' 165 156 7.28      
11 E' 165 156 7.28      
12 E" 3165 2997 0.00      
12 E" 3165 2997 0.00      
13 E" 1497 1418 0.00      
13 E" 1497 1418 0.00      
14 E" 710 673 0.00      
14 E" 710 673 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15991.5 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 15145.6 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 MP2=FULL/6-311G*
ABC
2.72986 0.13676 0.13676

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

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 1.909
C3 0.000 0.000 -1.909
H4 0.000 1.011 2.325
H5 0.000 1.011 -2.325
H6 -0.875 -0.505 2.325
H7 0.875 -0.505 2.325
H8 0.875 -0.505 -2.325
H9 -0.875 -0.505 -2.325

Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn11.90931.90932.53522.53522.53522.53522.53522.5352
C21.90933.81851.09284.35331.09281.09284.35334.3533
C31.90933.81854.35331.09284.35334.35331.09281.0928
H42.53521.09284.35334.65021.75031.75034.96874.9687
H52.53524.35331.09284.65024.96874.96871.75031.7503
H62.53521.09284.35331.75034.96871.75034.96874.6502
H72.53521.09284.35331.75034.96871.75034.65024.9687
H82.53524.35331.09284.96871.75034.96874.65021.7503
H92.53524.35331.09284.96871.75034.65024.96871.7503

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 112.368 Zn1 C2 H6 112.368
Zn1 C2 H7 112.368 Zn1 C3 H5 112.368
Zn1 C3 H8 112.368 Zn1 C3 H9 112.368
C2 Zn1 C3 180.000 H4 C2 H6 106.425
H4 C2 H7 106.425 H5 C3 H8 106.425
H5 C3 H9 106.425 H6 C2 H7 106.425
H8 C3 H9 106.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability