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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G(2df,p)
 hartrees
Energy at 0K-77.704979
Energy at 298.15K-77.706568
HF Energy-77.398595
Nuclear repulsion energy28.824454
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 MP3=FULL/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' 3356 3356 1.89      
2 A' 3282 3282 1.93      
3 A' 3183 3183 1.34      
4 A' 1871 1871 2.67      
5 A' 1445 1445 8.44      
6 A' 1097 1097 10.91      
7 A' 741 741 21.34      
8 A" 1064 1064 67.10      
9 A" 993 993 14.75      

Unscaled Zero Point Vibrational Energy (zpe) 8516.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8516.6 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 MP3=FULL/6-31G(2df,p)
ABC
7.95445 1.12462 0.98531

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/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 1.505 0.000
H4 -0.877 -1.144 0.000
H5 0.962 -1.155 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.28271.07532.06982.0741
C21.28272.20201.08661.0817
H31.07532.20202.65703.1220
H42.06981.08662.65701.8395
H52.07411.08173.12201.8395

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 121.535 C1 C2 H5 122.393
C2 C1 H3 137.911 H4 C2 H5 116.072
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability