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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4/daug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP4/daug-cc-pVDZ
 hartrees
Energy at 0K-78.369051
Energy at 298.15K-78.372216
HF Energy-78.042346
Nuclear repulsion energy32.921143
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 MP4/daug-cc-pVDZ
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 3153        
2 Ag 1652 1652        
3 Ag 1356 1356        
4 Au 1037 1037        
5 B1u 3136 3136        
6 B1u 1463 1463        
7 B2g 978 978        
8 B2u 3253 3253        
9 B2u 813 813        
10 B3g 3224 3224        
11 B3g 1219 1219        
12 B3u 968 968        

Unscaled Zero Point Vibrational Energy (zpe) 11125.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11125.8 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 MP4/daug-cc-pVDZ
ABC
4.78709 0.97485 0.80991

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/daug-cc-pVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.677
C2 0.000 0.000 -0.677
H3 0.000 0.935 1.249
H4 0.000 -0.935 1.249
H5 0.000 -0.935 -1.249
H6 0.000 0.935 -1.249

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.35431.09561.09562.14082.1408
C21.35432.14082.14081.09561.0956
H31.09562.14081.86933.11972.4977
H41.09562.14081.86932.49773.1197
H52.14081.09563.11972.49771.8693
H62.14081.09562.49773.11971.8693

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.452 C1 C2 H6 121.452
C2 C1 H3 121.452 C2 C1 H4 121.452
H3 C1 H4 117.097 H5 C2 H6 117.097
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability