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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCSD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-77.670418
Energy at 298.15K-77.671947
HF Energy-77.399705
Nuclear repulsion energy28.300131
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/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 A' 3318 3098 1.13      
2 A' 3263 3047 5.46      
3 A' 3156 2947 4.98      
4 A' 1666 1555 1.56      
5 A' 1437 1342 3.98      
6 A' 1108 1034 6.30      
7 A' 764 713 16.39      
8 A" 937 875 89.65      
9 A" 821 767 6.34      

Unscaled Zero Point Vibrational Energy (zpe) 8233.4 cm-1
Scaled (by 0.9338) Zero Point Vibrational Energy (zpe) 7688.3 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/6-31+G**
ABC
7.75632 1.07602 0.94493

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.729 0.000
C2 0.050 -0.592 0.000
H3 -0.699 1.506 0.000
H4 -0.878 -1.162 0.000
H5 0.971 -1.165 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.32141.07892.10612.1053
C21.32142.22761.08861.0835
H31.07892.22762.67323.1489
H42.10611.08862.67321.8480
H52.10531.08353.14891.8480

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.525 C1 C2 H5 121.878
C2 C1 H3 136.034 H4 C2 H5 116.596
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability