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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP3=FULL/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-116.281077
Energy at 298.15K-116.284300
HF Energy-115.833318
Nuclear repulsion energy63.838156
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/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3413 3179 0.18      
2 A1 3164 2948 57.56      
3 A1 1768 1647 19.06      
4 A1 1586 1478 3.29      
5 A1 1203 1120 0.03      
6 A1 961 895 4.51      
7 A2 1045 974 0.00      
8 A2 833 776 0.00      
9 B1 3238 3016 42.94      
10 B1 1146 1068 1.66      
11 B1 570 531 104.89      
12 B2 3366 3136 0.32      
13 B2 1124 1048 30.04      
14 B2 1081 1007 27.37      
15 B2 822 766 17.60      

Unscaled Zero Point Vibrational Energy (zpe) 12660.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 11794.3 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 MP3=FULL/6-31+G**
ABC
1.00515 0.73234 0.46236

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.862
C2 0.000 0.649 -0.500
C3 0.000 -0.649 -0.500
H4 0.000 1.576 -1.038
H5 0.000 -1.576 -1.038
H6 0.909 0.000 1.454
H7 -0.909 0.000 1.454

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.50931.50932.46892.46891.08471.0847
C21.50931.29761.07172.28862.25122.2512
C31.50931.29762.28861.07172.25122.2512
H42.46891.07172.28863.15143.08583.0858
H52.46892.28861.07173.15143.08583.0858
H61.08472.25122.25123.08583.08581.8177
H71.08472.25122.25123.08583.08581.8177

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.542 C1 C2 H4 145.585
C1 C3 C2 64.542 C1 C3 H5 145.585
C2 C1 C3 50.915 C2 C1 H6 119.524
C2 C1 H7 119.524 C2 C3 H5 149.873
C3 C1 H6 119.524 C3 C1 H7 119.524
C3 C2 H4 149.873 H6 C1 H7 113.845
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability