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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCSD/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CCSD/cc-pVDZ
 hartrees
Energy at 0K-77.666452
Energy at 298.15K-77.667964
HF Energy-77.398151
Nuclear repulsion energy28.046894
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/cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3262 3091 1.28      
2 A' 3217 3048 4.50      
3 A' 3110 2946 3.76      
4 A' 1648 1561 1.11      
5 A' 1394 1320 5.81      
6 A' 1083 1026 8.78      
7 A' 739 700 16.62      
8 A" 920 871 66.79      
9 A" 814 771 5.24      

Unscaled Zero Point Vibrational Energy (zpe) 8093.1 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 7666.6 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 CCSD/cc-pVDZ
ABC
7.53304 1.06113 0.93011

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.733 0.000
C2 0.051 -0.596 0.000
H3 -0.710 1.520 0.000
H4 -0.890 -1.171 0.000
H5 0.984 -1.175 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.32921.09462.12442.1245
C21.32922.24851.10341.0983
H31.09462.24852.69683.1835
H42.12441.10342.69681.8748
H52.12451.09833.18351.8748

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.413 C1 C2 H5 121.839
C2 C1 H3 135.926 H4 C2 H5 116.748
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability