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All results from a given calculation for C2H4 (Ethylene)

using model chemistry: MP2=FULL/Sadlej_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 MP2=FULL/Sadlej_pVTZ
 hartrees
Energy at 0K-78.357700
Energy at 298.15K-78.360871
HF Energy-78.047036
Nuclear repulsion energy33.037100
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/Sadlej_pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Ag 3159 3159 0.00      
2 Ag 1664 1664 0.00      
3 Ag 1355 1355 0.00      
4 Au 1041 1041 0.00      
5 B1u 3128 3128 9.34      
6 B1u 1428 1428 7.28      
7 B2g 964 964 0.00      
8 B2u 3273 3273 13.43      
9 B2u 825 825 0.00      
10 B3g 3245 3245 0.00      
11 B3g 1218 1218 0.00      
12 B3u 987 987 90.95      

Unscaled Zero Point Vibrational Energy (zpe) 11143.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11143.5 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/Sadlej_pVTZ
ABC
4.75637 0.98741 0.81767

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

Point Group is D2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.673
C2 0.000 0.000 -0.673
H3 0.000 0.938 1.239
H4 0.000 -0.938 1.239
H5 0.000 -0.938 -1.239
H6 0.000 0.938 -1.239

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5 H6
C11.34681.09511.09512.13002.1300
C21.34682.13002.13001.09511.0951
H31.09512.13001.87533.10782.4783
H41.09512.13001.87532.47833.1078
H52.13001.09513.10782.47831.8753
H62.13001.09512.47833.10781.8753

picture of Ethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H5 121.106 C1 C2 H6 121.106
C2 C1 H3 121.106 C2 C1 H4 121.106
H3 C1 H4 117.787 H5 C2 H6 117.787
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability