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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD/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/cc-pVDZ
 hartrees
Energy at 0K-78.345633
Energy at 298.15K-78.348795
HF Energy-78.038871
Nuclear repulsion energy33.006924
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/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 3182 3014 0.00      
2 Ag 1700 1610 0.00      
3 Ag 1374 1302 0.00      
4 Au 1046 990 0.00      
5 B1u 3161 2995 14.44      
6 B1u 1471 1394 5.45      
7 B2g 937 888 0.00      
8 B2u 3275 3102 23.49      
9 B2u 828 784 0.18      
10 B3g 3249 3078 0.00      
11 B3g 1239 1174 0.00      
12 B3u 968 917 75.33      

Unscaled Zero Point Vibrational Energy (zpe) 11214.9 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 10623.8 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/cc-pVDZ
ABC
4.78350 0.98359 0.81584

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
H3 0.000 0.935 1.247
H4 0.000 -0.935 1.247
H5 0.000 -0.935 -1.247
H6 0.000 0.935 -1.247

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34611.09701.09702.13542.1354
C21.34612.13542.13541.09701.0970
H31.09702.13541.87003.11692.4936
H41.09702.13541.87002.49363.1169
H52.13541.09703.11692.49361.8700
H62.13541.09702.49363.11691.8700

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.535 C1 C2 H6 121.535
C2 C1 H3 121.535 C2 C1 H4 121.535
H3 C1 H4 116.929 H5 C2 H6 116.929
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability