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All results from a given calculation for C2H3 (vinyl)

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-77.134447
Energy at 298.15K-77.136059
HF Energy-76.961506
Nuclear repulsion energy28.489565
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 MP4/3-21G
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' 3240 3142        
2 A' 3165 3070        
3 A' 3078 2985        
4 A' 1742 1690        
5 A' 1494 1449        
6 A' 1143 1108        
7 A' 796 772        
8 A" 1056 1025        
9 A" 983 953        

Unscaled Zero Point Vibrational Energy (zpe) 8348.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 8096.3 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 MP4/3-21G
ABC
7.76747 1.09765 0.96174

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.720 0.000
C2 0.050 -0.581 0.000
H3 -0.701 1.502 0.000
H4 -0.873 -1.171 0.000
H5 0.973 -1.164 0.000

Atom - Atom Distances (Å)
  C1 C2 H3 H4 H5
C11.30081.08452.10402.0972
C21.30082.21471.09571.0910
H31.08452.21472.67883.1476
H42.10401.09572.67881.8459
H52.09721.09103.14761.8459

picture of vinyl state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 H4 122.559 C1 C2 H5 122.279
C2 C1 H3 136.199 H4 C2 H5 115.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability