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All results from a given calculation for C2H3 (vinyl)

using model chemistry: QCISD(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 QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-77.752723
Energy at 298.15K-77.754242
HF Energy-77.420148
Nuclear repulsion energy28.355047
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 QCISD(T)/cc-pVTZ
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' 3253 3086        
2 A' 3181 3017        
3 A' 3078 2920        
4 A' 1637 1552        
5 A' 1407 1335        
6 A' 1084 1028        
7 A' 737 699        
8 A" 928 881        
9 A" 824 782        

Unscaled Zero Point Vibrational Energy (zpe) 8064.1 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 7649.6 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 QCISD(T)/cc-pVTZ
ABC
7.77900 1.08158 0.94955

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 -1.158 0.000
H5 0.971 -1.164 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.31571.07952.10082.1021
C21.31572.22921.09071.0852
H31.07952.22922.67783.1498
H42.10081.09072.67781.8526
H52.10211.08523.14981.8526

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.337 C1 C2 H5 121.933
C2 C1 H3 136.874 H4 C2 H5 116.731
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability