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

using model chemistry: QCISD/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at QCISD/6-31+G**
 hartrees
Energy at 0K-1857.372956
Energy at 298.15K-1857.378436
Nuclear repulsion energy164.495442
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 QCISD/6-31+G**
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' 3079 2911 0.00      
2 A1' 1261 1192 0.00      
3 A1' 507 479 0.00      
4 A1" 34 32 0.00      
5 A2" 3077 2909 54.34      
6 A2" 1260 1192 3.44      
7 A2" 615 582 37.48      
8 E' 3167 2994 39.35      
8 E' 3167 2994 39.35      
9 E' 1507 1425 1.41      
9 E' 1507 1425 1.41      
10 E' 739 699 49.64      
10 E' 739 699 49.64      
11 E' 134 127 2.87      
11 E' 134 127 2.87      
12 E" 3167 2994 0.00      
12 E" 3167 2994 0.00      
13 E" 1502 1420 0.00      
13 E" 1502 1420 0.00      
14 E" 645 609 0.00      
14 E" 645 609 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15778.4 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 14916.9 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 QCISD/6-31+G**
ABC
2.67756 0.13235 0.13235

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

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 1.948
C3 0.000 0.000 -1.948
H4 0.000 1.020 2.340
H5 0.000 1.020 -2.340
H6 -0.884 -0.510 2.340
H7 0.884 -0.510 2.340
H8 0.884 -0.510 -2.340
H9 -0.884 -0.510 -2.340

Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn11.94831.94832.55322.55322.55322.55322.55322.5532
C21.94833.89661.09314.40841.09311.09314.40844.4084
C31.94833.89664.40841.09314.40844.40841.09311.0931
H42.55321.09314.40844.68081.76731.76735.00335.0033
H52.55324.40841.09314.68085.00335.00331.76731.7673
H62.55321.09314.40841.76735.00331.76735.00334.6808
H72.55321.09314.40841.76735.00331.76734.68085.0033
H82.55324.40841.09315.00331.76735.00334.68081.7673
H92.55324.40841.09315.00331.76734.68085.00331.7673

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 111.020 Zn1 C2 H6 111.020
Zn1 C2 H7 111.020 Zn1 C3 H5 111.020
Zn1 C3 H8 111.020 Zn1 C3 H9 111.020
C2 Zn1 C3 180.000 H4 C2 H6 107.879
H4 C2 H7 107.879 H5 C3 H8 107.879
H5 C3 H9 107.879 H6 C2 H7 107.879
H8 C3 H9 107.879
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability