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All results from a given calculation for C2H3 (vinyl)

using model chemistry: CCSD(T)/6-31G*

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)/6-31G*
 hartrees
Energy at 0K-77.648890
Energy at 298.15K-77.650401
HF Energy-77.389724
Nuclear repulsion energy28.207686
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)/6-31G*
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' 3258 3134        
2 A' 3194 3073        
3 A' 3092 2975        
4 A' 1653 1591        
5 A' 1426 1372        
6 A' 1096 1055        
7 A' 756 728        
8 A" 921 886        
9 A" 813 782        

Unscaled Zero Point Vibrational Energy (zpe) 8104.7 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 7797.6 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)/6-31G*
ABC
7.69223 1.07068 0.93986

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.730 0.000
C2 0.051 -0.592 0.000
H3 -0.702 1.513 0.000
H4 -0.880 -1.172 0.000
H5 0.975 -1.171 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.32221.08592.11742.1145
C21.32222.23531.09641.0911
H31.08592.23532.69023.1651
H42.11741.09642.69021.8553
H52.11451.09113.16511.8553

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.920 C1 C2 H5 122.070
C2 C1 H3 136.099 H4 C2 H5 116.010
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability