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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP3/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP3/cc-pCVTZ
 hartrees
Energy at 0K-78.423696
Energy at 298.15K-78.426886
HF Energy-78.064493
Nuclear repulsion energy33.487900
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 MP3/cc-pCVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3200 3200 0.00      
2 Ag 1716 1716 0.00      
3 Ag 1395 1395 0.00      
4 Au 1074 1074 0.00      
5 B1u 3183 3183 11.62      
6 B1u 1497 1497 8.97      
7 B2g 978 978 0.00      
8 B2u 3291 3291 18.50      
9 B2u 835 835 0.04      
10 B3g 3265 3265 0.00      
11 B3g 1259 1259 0.00      
12 B3u 992 992 93.34      

Unscaled Zero Point Vibrational Energy (zpe) 11341.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11341.2 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 MP3/cc-pCVTZ
ABC
4.93048 1.01155 0.83935

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pCVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
H3 0.000 0.921 1.228
H4 0.000 -0.921 1.228
H5 0.000 -0.921 -1.228
H6 0.000 0.921 -1.228

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32811.08001.08002.10452.1045
C21.32812.10452.10451.08001.0800
H31.08002.10451.84193.07042.4566
H41.08002.10451.84192.45663.0704
H52.10451.08003.07042.45661.8419
H62.10451.08002.45663.07041.8419

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.495 C1 C2 H6 121.495
C2 C1 H3 121.495 C2 C1 H4 121.495
H3 C1 H4 117.011 H5 C2 H6 117.011
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability