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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-1857.505071
Energy at 298.15K-1857.510628
Nuclear repulsion energy165.957997
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/6-31+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' 3113 2924 0.00      
2 A1' 1259 1182 0.00      
3 A1' 518 487 0.00      
4 A1" 40 38 0.00      
5 A2" 3111 2922 38.15      
6 A2" 1259 1182 8.01      
7 A2" 631 593 39.41      
8 E' 3216 3021 22.96      
8 E' 3216 3021 22.96      
9 E' 1502 1411 2.01      
9 E' 1502 1411 2.01      
10 E' 761 715 50.40      
10 E' 761 715 50.40      
11 E' 138 130 2.25      
11 E' 138 130 2.25      
12 E" 3217 3021 0.00      
12 E" 3217 3021 0.00      
13 E" 1497 1406 0.00      
13 E" 1497 1406 0.00      
14 E" 662 622 0.00      
14 E" 662 622 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 15958.6 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 14988.4 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/6-31+G**
ABC
2.68990 0.13497 0.13497

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/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 1.929
C3 0.000 0.000 -1.929
H4 0.000 1.018 2.318
H5 0.000 1.018 -2.318
H6 -0.882 -0.509 2.318
H7 0.882 -0.509 2.318
H8 0.882 -0.509 -2.318
H9 -0.882 -0.509 -2.318

Atom - Atom Distances (Å)
  Zn1 C2 C3 H4 H5 H6 H7 H8 H9
Zn11.92871.92872.53182.53182.53182.53182.53182.5318
C21.92873.85741.09004.36711.09001.09004.36714.3671
C31.92873.85744.36711.09004.36714.36711.09001.0900
H42.53181.09004.36714.63631.76331.76334.96034.9603
H52.53184.36711.09004.63634.96034.96031.76331.7633
H62.53181.09004.36711.76334.96031.76334.96034.6363
H72.53181.09004.36711.76334.96031.76334.63634.9603
H82.53184.36711.09004.96031.76334.96034.63631.7633
H92.53184.36711.09004.96031.76334.63634.96031.7633

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 110.935 Zn1 C2 H6 110.935
Zn1 C2 H7 110.935 Zn1 C3 H5 110.935
Zn1 C3 H8 110.935 Zn1 C3 H9 110.935
C2 Zn1 C3 180.000 H4 C2 H6 107.969
H4 C2 H7 107.969 H5 C3 H8 107.969
H5 C3 H9 107.969 H6 C2 H7 107.969
H8 C3 H9 107.969
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability