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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-78.350865
Energy at 298.15K-78.354034
HF Energy-78.042512
Nuclear repulsion energy33.295572
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/6-31+G**
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 3228 3014 0.00      
2 Ag 1720 1606 0.00      
3 Ag 1402 1309 0.00      
4 Au 1054 985 0.00      
5 B1u 3210 2997 17.91      
6 B1u 1518 1417 4.97      
7 B2g 922 861 0.00      
8 B2u 3319 3100 29.06      
9 B2u 848 792 0.28      
10 B3g 3295 3077 0.00      
11 B3g 1266 1182 0.00      
12 B3u 979 915 111.16      

Unscaled Zero Point Vibrational Energy (zpe) 11380.7 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 10627.3 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/6-31+G**
ABC
4.92152 0.99529 0.82787

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.670
C2 0.000 0.000 -0.670
H3 0.000 0.922 1.237
H4 0.000 -0.922 1.237
H5 0.000 -0.922 -1.237
H6 0.000 0.922 -1.237

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33961.08241.08242.11802.1180
C21.33962.11802.11801.08241.0824
H31.08242.11801.84363.08552.4742
H41.08242.11801.84362.47423.0855
H52.11801.08243.08552.47421.8436
H62.11801.08242.47423.08551.8436

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.610 C1 C2 H6 121.610
C2 C1 H3 121.610 C2 C1 H4 121.610
H3 C1 H4 116.779 H5 C2 H6 116.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability