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/aug-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 CCSD=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-78.363303
Energy at 298.15K-78.366470
HF Energy-78.042539
Nuclear repulsion energy33.021807
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/aug-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 3174 3174 0.00      
2 Ag 1686 1686 0.00      
3 Ag 1373 1373 0.00      
4 Au 1033 1033 0.00      
5 B1u 3155 3155 15.41      
6 B1u 1474 1474 6.99      
7 B2g 957 957 0.00      
8 B2u 3269 3269 23.28      
9 B2u 824 824 0.01      
10 B3g 3241 3241 0.00      
11 B3g 1235 1235 0.00      
12 B3u 978 978 91.19      

Unscaled Zero Point Vibrational Energy (zpe) 11199.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11199.5 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 CCSD=FULL/aug-cc-pVDZ
ABC
4.80555 0.98238 0.81564

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.674
C2 0.000 0.000 -0.674
H3 0.000 0.933 1.246
H4 0.000 -0.933 1.246
H5 0.000 -0.933 -1.246
H6 0.000 0.933 -1.246

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34811.09411.09412.13442.1344
C21.34812.13442.13441.09411.0941
H31.09412.13441.86573.11262.4915
H41.09412.13441.86572.49153.1126
H52.13441.09413.11262.49151.8657
H62.13441.09412.49153.11261.8657

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.504 C1 C2 H6 121.504
C2 C1 H3 121.504 C2 C1 H4 121.504
H3 C1 H4 116.993 H5 C2 H6 116.993
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability