return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)=FULL/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD(T)=FULL/daug-cc-pVDZ
 hartrees
Energy at 0K-78.376250
Energy at 298.15K-78.379412
HF Energy-78.042408
Nuclear repulsion energy32.931251
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 QCISD(T)=FULL/daug-cc-pVDZ
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 3150 3150        
2 Ag 1654 1654        
3 Ag 1354 1354        
4 Au 1026 1026        
5 B1u 3134 3134        
6 B1u 1463 1463        
7 B2g 979 979        
8 B2u 3249 3249        
9 B2u 812 812        
10 B3g 3220 3220        
11 B3g 1218 1218        
12 B3u 963 963        

Unscaled Zero Point Vibrational Energy (zpe) 11110.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11110.6 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 QCISD(T)=FULL/daug-cc-pVDZ
ABC
4.79487 0.97506 0.81028

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/daug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
H3 0.000 0.934 1.249
H4 0.000 -0.934 1.249
H5 0.000 -0.934 -1.249
H6 0.000 0.934 -1.249

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35411.09511.09512.14042.1404
C21.35412.14042.14041.09511.0951
H31.09512.14041.86773.11892.4978
H41.09512.14041.86772.49783.1189
H52.14041.09513.11892.49781.8677
H62.14041.09512.49783.11891.8677

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.482 C1 C2 H6 121.482
C2 C1 H3 121.482 C2 C1 H4 121.482
H3 C1 H4 117.036 H5 C2 H6 117.036
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability