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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-77.666777
Energy at 298.15K-77.668365
HF Energy-77.398426
Nuclear repulsion energy28.824515
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 MP2/6-31G(2df,p)
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' 3351 3165 2.22      
2 A' 3273 3091 1.12      
3 A' 3170 2994 0.75      
4 A' 1903 1798 3.42      
5 A' 1431 1352 9.41      
6 A' 1087 1027 11.49      
7 A' 733 693 21.55      
8 A" 1072 1012 70.70      
9 A" 1007 951 13.36      

Unscaled Zero Point Vibrational Energy (zpe) 8513.7 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8041.2 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 MP2/6-31G(2df,p)
ABC
7.92421 1.12611 0.98599

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.707 0.000
C2 0.049 -0.575 0.000
H3 -0.672 1.507 0.000
H4 -0.880 -1.143 0.000
H5 0.964 -1.155 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28131.07682.06952.0743
C21.28132.20261.08871.0837
H31.07682.20262.65763.1241
H42.06951.08872.65761.8442
H52.07431.08373.12411.8442

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.449 C1 C2 H5 122.363
C2 C1 H3 137.992 H4 C2 H5 116.187
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability