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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCSD(T)/cc-pVTZ

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(T)/cc-pVTZ
 hartrees
Energy at 0K-77.752222
Energy at 298.15K-77.753750
HF Energy-77.420136
Nuclear repulsion energy28.368710
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(T)/cc-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 A' 3255 3173        
2 A' 3182 3102        
3 A' 3075 2998        
4 A' 1642 1601        
5 A' 1409 1373        
6 A' 1088 1060        
7 A' 740 722        
8 A" 931 908        
9 A" 841 820        

Unscaled Zero Point Vibrational Energy (zpe) 8081.4 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 7877.7 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(T)/cc-pVTZ
ABC
7.77931 1.08304 0.95069

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.725 0.000
C2 0.050 -0.590 0.000
H3 -0.688 1.513 0.000
H4 -0.882 -1.157 0.000
H5 0.971 -1.165 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.31451.07942.09982.1016
C21.31452.22821.09111.0852
H31.07942.22822.67673.1492
H42.09981.09112.67671.8527
H52.10161.08523.14921.8527

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.314 C1 C2 H5 121.976
C2 C1 H3 136.886 H4 C2 H5 116.710
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability