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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2v 1A1
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-116.302864
Energy at 298.15K-116.306090
HF Energy-115.850583
Nuclear repulsion energy63.577143
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 CCSD/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3334 3334 0.09      
2 A1 3086 3086 58.08      
3 A1 1716 1716 16.32      
4 A1 1545 1545 1.94      
5 A1 1183 1183 0.13      
6 A1 941 941 3.51      
7 A2 1033 1033 0.00      
8 A2 841 841 0.00      
9 B1 3156 3156 49.18      
10 B1 1125 1125 2.38      
11 B1 597 597 79.83      
12 B2 3287 3287 0.12      
13 B2 1096 1096 31.78      
14 B2 1055 1055 23.61      
15 B2 809 809 14.55      

Unscaled Zero Point Vibrational Energy (zpe) 12401.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12401.3 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 CCSD/6-311G**
ABC
0.99710 0.72638 0.45893

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.866
C2 0.000 0.651 -0.502
C3 0.000 -0.651 -0.502
H4 0.000 1.584 -1.042
H5 0.000 -1.584 -1.042
H6 0.916 0.000 1.460
H7 -0.916 0.000 1.460

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51481.51482.47962.47961.09191.0919
C21.51481.30121.07812.29882.26112.2611
C31.51481.30122.29881.07812.26112.2611
H42.47961.07812.29883.16773.09973.0997
H52.47962.29881.07813.16773.09973.0997
H61.09192.26112.26113.09973.09971.8319
H71.09192.26112.26113.09973.09971.8319

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.564 C1 C2 H4 145.487
C1 C3 C2 64.564 C1 C3 H5 145.487
C2 C1 C3 50.872 C2 C1 H6 119.440
C2 C1 H7 119.440 C2 C3 H5 149.949
C3 C1 H6 119.440 C3 C1 H7 119.440
C3 C2 H4 149.949 H6 C1 H7 114.050
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability