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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD(T)/aug-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(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-78.443970
Energy at 298.15K-78.447123
HF Energy-78.064315
Nuclear repulsion energy33.298221
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(T)/aug-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 3153 3048        
2 Ag 1664 1609        
3 Ag 1364 1318        
4 Au 1020 986        
5 B1u 3134 3030        
6 B1u 1471 1423        
7 B2g 929 898        
8 B2u 3241 3134        
9 B2u 817 790        
10 B3g 3214 3107        
11 B3g 1240 1199        
12 B3u 959 927        

Unscaled Zero Point Vibrational Energy (zpe) 11102.6 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 10734.0 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(T)/aug-cc-pVTZ
ABC
4.89192 0.99811 0.82898

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.925 1.235
H4 0.000 -0.925 1.235
H5 0.000 -0.925 -1.235
H6 0.000 0.925 -1.235

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33831.08371.08372.11632.1163
C21.33832.11632.11631.08371.0837
H31.08372.11631.84913.08472.4690
H41.08372.11631.84912.46903.0847
H52.11631.08373.08472.46901.8491
H62.11631.08372.46903.08471.8491

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.446 C1 C2 H6 121.446
C2 C1 H3 121.446 C2 C1 H4 121.446
H3 C1 H4 117.107 H5 C2 H6 117.107
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability