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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/cc-pCVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D2H 1Ag
Energy calculated at MP2=FULL/cc-pCVDZ
 hartrees
Energy at 0K-78.389205
Energy at 298.15K-78.392381
HF Energy-78.040265
Nuclear repulsion energy33.104741
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 MP2=FULL/cc-pCVDZ
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 3208 3062 0.00      
2 Ag 1689 1613 0.00      
3 Ag 1378 1315 0.00      
4 Au 1068 1020 0.00      
5 B1u 3189 3044 9.43      
6 B1u 1470 1403 6.50      
7 B2g 939 896 0.00      
8 B2u 3314 3164 16.42      
9 B2u 828 791 0.49      
10 B3g 3288 3139 0.00      
11 B3g 1238 1182 0.00      
12 B3u 975 931 81.50      

Unscaled Zero Point Vibrational Energy (zpe) 11291.6 cm-1
Scaled (by 0.9547) Zero Point Vibrational Energy (zpe) 10780.1 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 MP2=FULL/cc-pCVDZ
ABC
4.79847 0.99013 0.82077

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVDZ

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.671
C2 0.000 0.000 -0.671
H3 0.000 0.934 1.241
H4 0.000 -0.934 1.241
H5 0.000 -0.934 -1.241
H6 0.000 0.934 -1.241

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34301.09331.09332.12782.1278
C21.34302.12782.12781.09331.0933
H31.09332.12781.86703.10512.4811
H41.09332.12781.86702.48113.1051
H52.12781.09333.10512.48111.8670
H62.12781.09332.48113.10511.8670

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.365 C1 C2 H6 121.365
C2 C1 H3 121.365 C2 C1 H4 121.365
H3 C1 H4 117.269 H5 C2 H6 117.269
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability