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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: CCSD=FULL/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 CCSD=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-78.464963
Energy at 298.15K-78.468134
HF Energy-78.065002
Nuclear repulsion energy33.523899
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 CCSD=FULL/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 3196 3040 0.00      
2 Ag 1712 1628 0.00      
3 Ag 1391 1323 0.00      
4 Au 1029 978 0.00      
5 B1u 3160 3006 13.27      
6 B1u 1494 1421 9.11      
7 B2g 960 913 0.00      
8 B2u 3255 3095 17.36      
9 B2u 819 779 0.00      
10 B3g 3221 3064 0.00      
11 B3g 1257 1195 0.00      
12 B3u 985 937 92.06      

Unscaled Zero Point Vibrational Energy (zpe) 11239.0 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 10688.3 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 CCSD=FULL/aug-cc-pVTZ
ABC
4.93885 1.01368 0.84105

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.664
C2 0.000 0.000 -0.664
H3 0.000 0.920 1.226
H4 0.000 -0.920 1.226
H5 0.000 -0.920 -1.226
H6 0.000 0.920 -1.226

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32731.07841.07842.10182.1018
C21.32732.10182.10181.07841.0784
H31.07842.10181.84033.06592.4521
H41.07842.10181.84032.45213.0659
H52.10181.07843.06592.45211.8403
H62.10181.07842.45213.06591.8403

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.433 C1 C2 H6 121.433
C2 C1 H3 121.433 C2 C1 H4 121.433
H3 C1 H4 117.134 H5 C2 H6 117.134
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability