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: CCSD=FULL/cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at CCSD=FULL/cc-pVQZ
 hartrees
Energy at 0K-78.503801
Energy at 298.15K-78.506988
HF Energy-78.069529
Nuclear repulsion energy33.560077
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 CCSD=FULL/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3192 3192 0.00      
2 Ag 1713 1713 0.00      
3 Ag 1394 1394 0.00      
4 Au 1070 1070 0.00      
5 B1u 3174 3174 12.78      
6 B1u 1497 1497 9.61      
7 B2g 988 988 0.00      
8 B2u 3279 3279 17.23      
9 B2u 837 837 0.02      
10 B3g 3254 3254 0.00      
11 B3g 1257 1257 0.00      
12 B3u 993 993 91.54      

Unscaled Zero Point Vibrational Energy (zpe) 11322.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11322.8 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 CCSD=FULL/cc-pVQZ
ABC
4.95033 1.01613 0.84307

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/cc-pVQZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.662
C2 0.000 0.000 -0.662
H3 0.000 0.919 1.226
H4 0.000 -0.919 1.226
H5 0.000 -0.919 -1.226
H6 0.000 0.919 -1.226

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32491.07801.07802.10012.1001
C21.32492.10012.10011.07801.0780
H31.07802.10011.83823.06422.4516
H41.07802.10011.83822.45163.0642
H52.10011.07803.06422.45161.8382
H62.10011.07802.45163.06421.8382

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.506 C1 C2 H6 121.506
C2 C1 H3 121.506 C2 C1 H4 121.506
H3 C1 H4 116.988 H5 C2 H6 116.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability