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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP2=FULL/STO-3G

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/STO-3G
 hartrees
Energy at 0K-76.512826
Energy at 298.15K-76.514386
HF Energy-76.433318
Nuclear repulsion energy28.273175
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/STO-3G
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' 3581 3183 0.38      
2 A' 3545 3151 5.56      
3 A' 3432 3050 14.02      
4 A' 1685 1498 2.22      
5 A' 1477 1313 1.12      
6 A' 1241 1103 6.47      
7 A' 842 748 5.00      
8 A" 1086 965 18.62      
9 A" 1035 920 4.48      

Unscaled Zero Point Vibrational Energy (zpe) 8960.9 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 7965.3 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/STO-3G
ABC
7.38820 1.08969 0.94963

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.054 0.729 0.000
C2 0.054 -0.583 0.000
H3 -0.761 1.465 0.000
H4 -0.872 -1.180 0.000
H5 0.987 -1.162 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.31261.09792.12172.1094
C21.31262.20451.10111.0986
H31.09792.20452.64733.1560
H42.12171.10112.64731.8591
H52.10941.09863.15601.8591

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 122.812 C1 C2 H5 121.804
C2 C1 H3 132.078 H4 C2 H5 115.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability