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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCSD(T)/aug-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(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-77.688523
Energy at 298.15K-77.690021
HF Energy-77.400977
Nuclear repulsion energy27.983170
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)/aug-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' 3229 3108        
2 A' 3184 3065        
3 A' 3072 2957        
4 A' 1617 1557        
5 A' 1383 1331        
6 A' 1068 1028        
7 A' 729 702        
8 A" 915 880        
9 A" 788 758        

Unscaled Zero Point Vibrational Energy (zpe) 7992.3 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 7692.6 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(T)/aug-cc-pVDZ
ABC
7.53354 1.05445 0.92498

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.736 0.000
C2 0.051 -0.598 0.000
H3 -0.708 1.524 0.000
H4 -0.893 -1.169 0.000
H5 0.983 -1.180 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.33431.09462.12652.1298
C21.33432.25451.10381.0978
H31.09462.25452.70013.1889
H42.12651.10382.70011.8763
H52.12981.09783.18891.8763

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.137 C1 C2 H5 121.957
C2 C1 H3 136.094 H4 C2 H5 116.905
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability