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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=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 MP2=FULL/6-31+G**
 hartrees
Energy at 0K-78.333262
Energy at 298.15K-78.336434
HF Energy-78.042660
Nuclear repulsion energy33.354456
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/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 3250 3053 0.00 189.08 0.15 0.26
2 Ag 1713 1609 0.00 18.07 0.04 0.08
3 Ag 1406 1320 0.00 29.86 0.30 0.46
4 Au 1074 1008 0.00 0.00 0.00 0.00
5 B1u 3233 3036 12.46 0.00 0.15 0.25
6 B1u 1517 1424 5.94 0.00 0.00 0.00
7 B2g 918 862 0.00 1.99 0.75 0.86
8 B2u 3352 3148 21.23 0.00 0.00 0.00
9 B2u 848 796 0.64 0.00 0.00 0.00
10 B3g 3327 3125 0.00 105.51 0.75 0.86
11 B3g 1263 1187 0.00 1.39 0.75 0.86
12 B3u 986 926 120.76 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 11442.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 10746.8 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 MP2=FULL/6-31+G**
ABC
4.92458 0.99969 0.83100

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.669
C2 0.000 0.000 -0.669
H3 0.000 0.921 1.233
H4 0.000 -0.921 1.233
H5 0.000 -0.921 -1.233
H6 0.000 0.921 -1.233

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.33771.08041.08042.11312.1131
C21.33772.11312.11311.08041.0804
H31.08042.11311.84303.07832.4656
H41.08042.11311.84302.46563.0783
H52.11311.08043.07832.46561.8430
H62.11311.08042.46563.07831.8430

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.467 C1 C2 H6 121.467
C2 C1 H3 121.467 C2 C1 H4 121.467
H3 C1 H4 117.066 H5 C2 H6 117.066
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability