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All results from a given calculation for ZnCH3 (Zinc monomethyl)

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 C3V 2A1
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-1817.682080
Energy at 298.15K 
Nuclear repulsion energy76.137345
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 3118 2928 17.47      
2 A1 1178 1106 2.67      
3 A1 498 468 10.24      
4 E 3241 3044 7.19      
4 E 3241 3044 7.19      
5 E 1488 1398 5.13      
5 E 1488 1398 5.13      
6 E 651 612 0.12      
6 E 651 612 0.12      

Unscaled Zero Point Vibrational Energy (zpe) 7777.4 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 7304.5 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**
See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Zn1 0.000 0.000 0.486
C2 0.000 0.000 -1.502
H3 0.000 1.028 -1.859
H4 0.891 -0.514 -1.859
H5 -0.891 -0.514 -1.859

Atom - Atom Distances (Å)
  Zn1 C2 H3 H4 H5
Zn11.98862.56102.56102.5610
C21.98861.08861.08861.0886
H32.56101.08861.78131.7813
H42.56101.08861.78131.7813
H52.56101.08861.78131.7813

picture of Zinc monomethyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Zn1 C2 H3 109.134 Zn1 C2 H4 109.134
Zn1 C2 H5 109.134 H3 C2 H4 109.806
H3 C2 H5 109.806 H4 C2 H5 109.806
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability