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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP4=FULL/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 MP4=FULL/6-31+G**
 hartrees
Energy at 0K-78.369597
Energy at 298.15K-78.372753
HF Energy-78.042344
Nuclear repulsion energy33.251367
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=FULL/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 3222 3222        
2 Ag 1696 1696        
3 Ag 1390 1390        
4 Au 1052 1052        
5 B1u 3203 3203        
6 B1u 1511 1511        
7 B2g 898 898        
8 B2u 3317 3317        
9 B2u 840 840        
10 B3g 3292 3292        
11 B3g 1257 1257        
12 B3u 968 968        

Unscaled Zero Point Vibrational Energy (zpe) 11323.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11323.0 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 MP4=FULL/6-31+G**
ABC
4.91848 0.99149 0.82515

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.672
C2 0.000 0.000 -0.672
H3 0.000 0.922 1.238
H4 0.000 -0.922 1.238
H5 0.000 -0.922 -1.238
H6 0.000 0.922 -1.238

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34301.08231.08232.12062.1206
C21.34302.12062.12061.08231.0823
H31.08232.12061.84413.08762.4764
H41.08232.12061.84412.47643.0876
H52.12061.08233.08762.47641.8441
H62.12061.08232.47643.08761.8441

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.574 C1 C2 H6 121.574
C2 C1 H3 121.574 C2 C1 H4 121.574
H3 C1 H4 116.852 H5 C2 H6 116.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability