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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-77.691165
Energy at 298.15K-77.692684
HF Energy-77.411255
Nuclear repulsion energy28.277645
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/6-311G**
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' 3264 3264 0.77      
2 A' 3201 3201 6.02      
3 A' 3099 3099 4.78      
4 A' 1641 1641 1.40      
5 A' 1410 1410 5.85      
6 A' 1082 1082 8.61      
7 A' 741 741 17.35      
8 A" 926 926 77.18      
9 A" 827 827 5.41      

Unscaled Zero Point Vibrational Energy (zpe) 8094.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8094.8 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/6-311G**
ABC
7.70947 1.07658 0.94466

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.728 0.000
C2 0.050 -0.591 0.000
H3 -0.697 1.511 0.000
H4 -0.882 -1.163 0.000
H5 0.975 -1.166 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.31931.08312.10842.1073
C21.31932.23181.09351.0884
H31.08312.23182.68123.1565
H42.10841.09352.68121.8564
H52.10731.08843.15651.8564

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.541 C1 C2 H5 121.851
C2 C1 H3 136.344 H4 C2 H5 116.608
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability