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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/daug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at QCISD/daug-cc-pVTZ
 hartrees
Energy at 0K-78.429334
Energy at 298.15K-78.432503
HF Energy-78.064752
Nuclear repulsion energy33.396259
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 QCISD/daug-cc-pVTZ
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 3171 3171 0.00      
2 Ag 1694 1694 0.00      
3 Ag 1383 1383 0.00      
4 Au 1059 1059 0.00      
5 B1u 3152 3152 13.26      
6 B1u 1489 1489 8.53      
7 B2g 959 959 0.00      
8 B2u 3258 3258 18.43      
9 B2u 829 829 0.00      
10 B3g 3231 3231 0.00      
11 B3g 1254 1254 0.00      
12 B3u 979 979 90.76      

Unscaled Zero Point Vibrational Energy (zpe) 11229.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11229.1 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 QCISD/daug-cc-pVTZ
ABC
4.91114 1.00520 0.83442

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/daug-cc-pVTZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.666
C2 0.000 0.000 -0.666
H3 0.000 0.923 1.232
H4 0.000 -0.923 1.232
H5 0.000 -0.923 -1.232
H6 0.000 0.923 -1.232

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33261.08221.08222.11042.1104
C21.33262.11042.11041.08221.0822
H31.08222.11041.84553.07812.4635
H41.08222.11041.84552.46353.0781
H52.11041.08223.07812.46351.8455
H62.11041.08222.46353.07811.8455

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.500 C1 C2 H6 121.500
C2 C1 H3 121.500 C2 C1 H4 121.500
H3 C1 H4 117.001 H5 C2 H6 117.001
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability