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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G**
 hartrees
Energy at 0K-116.275055
Energy at 298.15K-116.278306
HF Energy-115.829844
Nuclear repulsion energy63.935011
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**
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 3419 3419 0.07      
2 A1 3167 3167 58.10      
3 A1 1783 1783 13.39      
4 A1 1597 1597 4.93      
5 A1 1222 1222 0.38      
6 A1 971 971 2.53      
7 A2 1058 1058 0.00      
8 A2 850 850 0.00      
9 B1 3240 3240 53.79      
10 B1 1153 1153 2.50      
11 B1 590 590 71.22      
12 B2 3372 3372 0.01      
13 B2 1132 1132 28.79      
14 B2 1095 1095 23.45      
15 B2 835 835 11.32      

Unscaled Zero Point Vibrational Energy (zpe) 12742.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12742.0 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**
ABC
1.00753 0.73534 0.46390

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.860
C2 0.000 0.648 -0.499
C3 0.000 -0.648 -0.499
H4 0.000 1.575 -1.037
H5 0.000 -1.575 -1.037
H6 0.907 0.000 1.454
H7 -0.907 0.000 1.454

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.50561.50562.46482.46481.08481.0848
C21.50561.29581.07122.28662.24952.2495
C31.50561.29582.28661.07122.24952.2495
H42.46481.07122.28663.14943.08343.0834
H52.46482.28661.07123.14943.08343.0834
H61.08482.24952.24953.08343.08341.8144
H71.08482.24952.24953.08343.08341.8144

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.512 C1 C2 H4 145.579
C1 C3 C2 64.512 C1 C3 H5 145.579
C2 C1 C3 50.976 C2 C1 H6 119.666
C2 C1 H7 119.666 C2 C3 H5 149.909
C3 C1 H6 119.666 C3 C1 H7 119.666
C3 C2 H4 149.909 H6 C1 H7 113.497
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability