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

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D3H 1A1'
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-1848.312041
Energy at 298.15K 
Nuclear repulsion energy165.410767
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 CISD/3-21G*
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' 3087 2885 0.00      
2 A1' 1385 1294 0.00      
3 A1' 534 499 0.00      
4 A1" 26 25 0.00      
5 A2" 3084 2881 32.32      
6 A2" 1374 1284 23.96      
7 A2" 586 548 29.05      
8 E' 3144 2938 47.43      
8 E' 3144 2938 47.43      
9 E' 1552 1450 2.96      
9 E' 1552 1450 2.96      
10 E' 775 724 114.00      
10 E' 775 724 114.00      
11 E' 89i 83i 5.78      
11 E' 89i 83i 5.78      
12 E" 3144 2938 0.00      
12 E" 3144 2938 0.00      
13 E" 1551 1449 0.00      
13 E" 1551 1449 0.00      
14 E" 661 617 0.00      
14 E" 661 617 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15775.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 14740.8 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 CISD/3-21G*
ABC
2.70410 0.13403 0.13403

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G*

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 1.931
C3 0.000 0.000 -1.931
H4 0.000 1.015 2.342
H5 0.000 1.015 -2.342
H6 -0.879 -0.508 2.342
H7 0.879 -0.508 2.342
H8 0.879 -0.508 -2.342
H9 -0.879 -0.508 -2.342

Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn11.93091.93092.55292.55292.55292.55292.55292.5529
C21.93093.86181.09554.39221.09551.09554.39224.3922
C31.93093.86184.39221.09554.39224.39221.09551.0955
H42.55291.09554.39224.68461.75871.75875.00385.0038
H52.55294.39221.09554.68465.00385.00381.75871.7587
H62.55291.09554.39221.75875.00381.75875.00384.6846
H72.55291.09554.39221.75875.00381.75874.68465.0038
H82.55294.39221.09555.00381.75875.00384.68461.7587
H92.55294.39221.09555.00381.75874.68465.00381.7587

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 112.057 Zn1 C2 H6 112.057
Zn1 C2 H7 112.057 Zn1 C3 H5 112.057
Zn1 C3 H8 112.057 Zn1 C3 H9 112.057
C2 Zn1 C3 180.000 H4 C2 H6 106.767
H4 C2 H7 106.767 H5 C3 H8 106.767
H5 C3 H9 106.767 H6 C2 H7 106.767
H8 C3 H9 106.767
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability