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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CID/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2v 1A1
Energy calculated at CID/6-31G*
 hartrees
Energy at 0K-116.186908
Energy at 298.15K-116.190195
HF Energy-115.822614
Nuclear repulsion energy64.041825
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 CID/6-31G*
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 3420 3159 0.11      
2 A1 3161 2920 60.16      
3 A1 1815 1676 13.13      
4 A1 1608 1485 3.94      
5 A1 1238 1143 0.34      
6 A1 981 907 3.45      
7 A2 1065 984 0.00      
8 A2 886 818 0.00      
9 B1 3226 2980 55.13      
10 B1 1168 1079 2.35      
11 B1 623 576 79.64      
12 B2 3372 3115 0.01      
13 B2 1145 1058 31.54      
14 B2 1106 1021 27.18      
15 B2 853 787 14.24      

Unscaled Zero Point Vibrational Energy (zpe) 12832.7 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 11853.6 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 CID/6-31G*
ABC
1.01237 0.73740 0.46594

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.857
C2 0.000 0.645 -0.499
C3 0.000 -0.645 -0.499
H4 0.000 1.576 -1.035
H5 0.000 -1.576 -1.035
H6 0.909 0.000 1.456
H7 -0.909 0.000 1.456

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.50111.50112.46242.46241.08891.0889
C21.50111.28961.07482.28482.25022.2502
C31.50111.28962.28481.07482.25022.2502
H42.46241.07482.28483.15243.08493.0849
H52.46242.28481.07483.15243.08493.0849
H61.08892.25022.25023.08493.08491.8183
H71.08892.25022.25023.08493.08491.8183

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.562 C1 C2 H4 145.372
C1 C3 C2 64.562 C1 C3 H5 145.372
C2 C1 C3 50.877 C2 C1 H6 119.800
C2 C1 H7 119.800 C2 C3 H5 150.067
C3 C1 H6 119.800 C3 C1 H7 119.800
C3 C2 H4 150.067 H6 C1 H7 113.221
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability