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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G*
 hartrees
Energy at 0K-1857.317103
Energy at 298.15K-1857.322788
Nuclear repulsion energy167.613852
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/6-31G*
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' 3101 2922 0.00      
2 A1' 1348 1271 0.00      
3 A1' 554 522 0.00      
4 A1" 34 32 0.00      
5 A2" 3100 2921 19.16      
6 A2" 1344 1267 8.72      
7 A2" 675 636 40.01      
8 E' 3185 3001 28.86      
8 E' 3185 3001 28.86      
9 E' 1502 1415 1.02      
9 E' 1502 1415 1.02      
10 E' 787 742 94.23      
10 E' 787 742 94.23      
11 E' 159 150 2.53      
11 E' 159 150 2.53      
12 E" 3185 3001 0.00      
12 E" 3185 3001 0.00      
13 E" 1499 1413 0.00      
13 E" 1499 1413 0.00      
14 E" 674 635 0.00      
14 E" 674 635 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 16069.5 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 15140.7 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/6-31G*
ABC
2.71719 0.13810 0.13810

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.899
C3 0.000 0.000 -1.899
H4 0.000 1.013 2.314
H5 0.000 1.013 -2.314
H6 -0.877 -0.506 2.314
H7 0.877 -0.506 2.314
H8 0.877 -0.506 -2.314
H9 -0.877 -0.506 -2.314

Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn11.89941.89942.52622.52622.52622.52622.52622.5262
C21.89943.79871.09464.33361.09461.09464.33364.3336
C31.89943.79874.33361.09464.33364.33361.09461.0946
H42.52621.09464.33364.62851.75441.75444.94994.9499
H52.52624.33361.09464.62854.94994.94991.75441.7544
H62.52621.09464.33361.75444.94991.75444.94994.6285
H72.52621.09464.33361.75444.94991.75444.62854.9499
H82.52624.33361.09464.94991.75444.94994.62851.7544
H92.52624.33361.09464.94991.75444.62854.94991.7544

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 112.275 Zn1 C2 H6 112.275
Zn1 C2 H7 112.275 Zn1 C3 H5 112.275
Zn1 C3 H8 112.275 Zn1 C3 H9 112.275
C2 Zn1 C3 180.000 H4 C2 H6 106.528
H4 C2 H7 106.528 H5 C3 H8 106.528
H5 C3 H9 106.528 H6 C2 H7 106.528
H8 C3 H9 106.528
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability