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: B2PLYP=FULL/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at B2PLYP=FULL/cc-pCVDZ
 hartrees
Energy at 0K-78.514722
Energy at 298.15K-78.517901
HF Energy-78.402239
Nuclear repulsion energy33.204003
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 B2PLYP=FULL/cc-pCVDZ
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 3178 3178 0.00      
2 Ag 1695 1695 0.00      
3 Ag 1374 1374 0.00      
4 Au 1064 1064 0.00      
5 B1u 3160 3160 13.51      
6 B1u 1462 1462 6.80      
7 B2g 954 954 0.00      
8 B2u 3275 3275 21.21      
9 B2u 831 831 0.54      
10 B3g 3249 3249 0.00      
11 B3g 1240 1240 0.00      
12 B3u 974 974 76.81      

Unscaled Zero Point Vibrational Energy (zpe) 11227.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11227.6 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 B2PLYP=FULL/cc-pCVDZ
ABC
4.82610 0.99705 0.82633

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/cc-pCVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
H3 0.000 0.931 1.240
H4 0.000 -0.931 1.240
H5 0.000 -0.931 -1.240
H6 0.000 0.931 -1.240

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33621.09231.09232.12272.1227
C21.33622.12272.12271.09231.0923
H31.09232.12271.86173.10042.4792
H41.09232.12271.86172.47923.1004
H52.12271.09233.10042.47921.8617
H62.12271.09232.47923.10041.8617

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.547 C1 C2 H6 121.547
C2 C1 H3 121.547 C2 C1 H4 121.547
H3 C1 H4 116.906 H5 C2 H6 116.906
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability