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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP=FULL/daug-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 B2PLYP=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-78.551799
Energy at 298.15K-78.554976
HF Energy-78.429683
Nuclear repulsion energy33.502679
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 B2PLYP=FULL/daug-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 3172 3172 0.00 215.64 0.10 0.18
2 Ag 1689 1689 0.00 29.56 0.01 0.01
3 Ag 1384 1384 0.00 41.94 0.19 0.32
4 Au 1072 1072 0.00 0.00 0.00 0.00
5 B1u 3154 3154 14.26 0.00 0.13 0.24
6 B1u 1488 1488 9.33 0.00 0.00 0.00
7 B2g 980 980 0.00 3.06 0.75 0.86
8 B2u 3254 3254 17.82 0.00 0.60 0.75
9 B2u 834 834 0.02 0.00 0.00 0.00
10 B3g 3225 3225 0.00 114.84 0.75 0.86
11 B3g 1253 1253 0.00 0.11 0.75 0.86
12 B3u 983 983 95.15 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11243.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11243.6 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 B2PLYP=FULL/daug-cc-pVTZ
ABC
4.93864 1.01232 0.84011

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/daug-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 1.229
H4 0.000 -0.920 1.229
H5 0.000 -0.920 -1.229
H6 0.000 0.920 -1.229

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.32711.07991.07992.10412.1041
C21.32712.10412.10411.07991.0799
H31.07992.10411.84043.07012.4574
H41.07992.10411.84042.45743.0701
H52.10411.07993.07012.45741.8404
H62.10411.07992.45743.07011.8404

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.557 C1 C2 H6 121.557
C2 C1 H3 121.557 C2 C1 H4 121.557
H3 C1 H4 116.886 H5 C2 H6 116.886
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability