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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/6-31G**

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/6-31G**
 hartrees
Energy at 0K-78.355399
Energy at 298.15K-78.358577
HF Energy-78.038333
Nuclear repulsion energy33.374496
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/6-31G**
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 3237 3237 0.00      
2 Ag 1738 1738 0.00      
3 Ag 1411 1411 0.00      
4 Au 1071 1071 0.00      
5 B1u 3218 3218 17.42      
6 B1u 1527 1527 3.40      
7 B2g 945 945 0.00      
8 B2u 3327 3327 32.28      
9 B2u 849 849 0.16      
10 B3g 3304 3304 0.00      
11 B3g 1270 1270 0.00      
12 B3u 988 988 76.79      

Unscaled Zero Point Vibrational Energy (zpe) 11442.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11442.3 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/6-31G**
ABC
4.94482 1.00051 0.83214

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD=FULL/6-31G**

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 0.920 1.236
H4 0.000 -0.920 1.236
H5 0.000 -0.920 -1.236
H6 0.000 0.920 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33501.08101.08102.11372.1137
C21.33502.11372.11371.08101.0810
H31.08102.11371.83923.08062.4714
H41.08102.11371.83922.47143.0806
H52.11371.08103.08062.47141.8392
H62.11371.08102.47143.08061.8392

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.710 C1 C2 H6 121.710
C2 C1 H3 121.710 C2 C1 H4 121.710
H3 C1 H4 116.580 H5 C2 H6 116.580
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability