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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: QCISD/cc-pCVTZ

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/cc-pCVTZ
 hartrees
Energy at 0K-78.426537
Energy at 298.15K-78.429722
HF Energy-78.064323
Nuclear repulsion energy33.426094
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/cc-pCVTZ
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 3175 3175 0.00      
2 Ag 1701 1701 0.00      
3 Ag 1387 1387 0.00      
4 Au 1064 1064 0.00      
5 B1u 3157 3157 13.42      
6 B1u 1493 1493 8.50      
7 B2g 970 970 0.00      
8 B2u 3263 3263 20.80      
9 B2u 833 833 0.04      
10 B3g 3238 3238 0.00      
11 B3g 1255 1255 0.00      
12 B3u 986 986 90.91      

Unscaled Zero Point Vibrational Energy (zpe) 11260.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11260.5 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/cc-pCVTZ
ABC
4.91854 1.00726 0.83605

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.665
C2 0.000 0.000 -0.665
H3 0.000 0.922 1.231
H4 0.000 -0.922 1.231
H5 0.000 -0.922 -1.231
H6 0.000 0.922 -1.231

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33091.08171.08172.10872.1087
C21.33092.10872.10871.08171.0817
H31.08172.10871.84413.07602.4620
H41.08172.10871.84412.46203.0760
H52.10871.08173.07602.46201.8441
H62.10871.08172.46203.07601.8441

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.523 C1 C2 H6 121.523
C2 C1 H3 121.523 C2 C1 H4 121.523
H3 C1 H4 116.955 H5 C2 H6 116.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability