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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: B2PLYP=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 B2PLYP=FULL/6-31+G**
 hartrees
Energy at 0K-78.502556
Energy at 298.15K-78.505730
HF Energy-78.406711
Nuclear repulsion energy33.333315
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/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 3200 3043 0.00 195.71 0.17 0.28
2 Ag 1702 1619 0.00 28.04 0.03 0.05
3 Ag 1392 1324 0.00 38.69 0.31 0.48
4 Au 1064 1012 0.00 0.00 0.00 0.00
5 B1u 3184 3028 15.88 0.00 0.16 0.27
6 B1u 1497 1424 7.14 0.00 0.00 0.00
7 B2g 955 908 0.00 3.53 0.75 0.86
8 B2u 3293 3131 24.97 0.00 0.47 0.64
9 B2u 841 800 0.79 0.00 0.54 0.70
10 B3g 3267 3107 0.00 119.64 0.75 0.86
11 B3g 1253 1192 0.00 1.30 0.75 0.86
12 B3u 983 935 120.77 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11315.2 cm-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 10760.8 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 B2PLYP=FULL/6-31+G**
ABC
4.91237 0.99979 0.83072

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.668
C2 0.000 0.000 -0.668
H3 0.000 0.923 1.236
H4 0.000 -0.923 1.236
H5 0.000 -0.923 -1.236
H6 0.000 0.923 -1.236

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33571.08341.08342.11542.1154
C21.33572.11542.11541.08341.0834
H31.08342.11541.84533.08442.4715
H41.08342.11541.84532.47153.0844
H52.11541.08343.08442.47151.8453
H62.11541.08342.47153.08441.8453

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.613 C1 C2 H6 121.613
C2 C1 H3 121.613 C2 C1 H4 121.613
H3 C1 H4 116.774 H5 C2 H6 116.774
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability