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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=FULL/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 MP2=FULL/cc-pVTZ
 hartrees
Energy at 0K-77.735594
Energy at 298.15K-77.737183
HF Energy-77.418589
Nuclear repulsion energy28.946198
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 MP2=FULL/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' 3333 3164 1.17      
2 A' 3246 3082 0.68      
3 A' 3154 2995 1.17      
4 A' 1929 1831 4.81      
5 A' 1437 1365 11.03      
6 A' 1083 1028 9.10      
7 A' 735 698 20.89      
8 A" 1069 1015 74.37      
9 A" 991 941 29.81      

Unscaled Zero Point Vibrational Energy (zpe) 8488.5 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 8059.0 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 MP2=FULL/cc-pVTZ
ABC
7.97085 1.13581 0.99415

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.048 0.703 0.000
C2 0.048 -0.574 0.000
H3 -0.665 1.501 0.000
H4 -0.879 -1.133 0.000
H5 0.963 -1.145 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.27751.07042.05702.0617
C21.27752.19441.08281.0775
H31.07042.19442.64223.1063
H42.05701.08282.64221.8417
H52.06171.07753.10631.8417

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.048 C1 C2 H5 121.972
C2 C1 H3 138.172 H4 C2 H5 116.980
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability