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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CCD/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 CCD/6-31+G**
 hartrees
Energy at 0K-116.267523
Energy at 298.15K-116.270737
HF Energy-115.833073
Nuclear repulsion energy63.738151
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 CCD/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 3389 3193 0.11      
2 A1 3143 2962 57.17      
3 A1 1753 1652 19.39      
4 A1 1579 1488 3.07      
5 A1 1202 1132 0.01      
6 A1 958 902 4.36      
7 A2 1041 981 0.00      
8 A2 825 777 0.00      
9 B1 3216 3031 43.42      
10 B1 1142 1076 1.79      
11 B1 568 535 101.72      
12 B2 3343 3150 0.10      
13 B2 1121 1057 26.75      
14 B2 1079 1017 28.00      
15 B2 818 771 16.88      

Unscaled Zero Point Vibrational Energy (zpe) 12587.8 cm-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 11861.5 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 CCD/6-31+G**
ABC
1.00092 0.73091 0.46107

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
C2 0.000 0.650 -0.501
C3 0.000 -0.650 -0.501
H4 0.000 1.579 -1.040
H5 0.000 -1.579 -1.040
H6 0.911 0.000 1.456
H7 -0.911 0.000 1.456

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51071.51072.47272.47271.08711.0871
C21.51071.30021.07422.29362.25452.2545
C31.51071.30022.29361.07422.25452.2545
H42.47271.07422.29363.15843.09103.0910
H52.47272.29361.07423.15843.09103.0910
H61.08712.25452.25453.09103.09101.8216
H71.08712.25452.25453.09103.09101.8216

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 145.610
C1 C3 C2 64.512 C1 C3 H5 145.610
C2 C1 C3 50.977 C2 C1 H6 119.524
C2 C1 H7 119.524 C2 C3 H5 149.878
C3 C1 H6 119.524 C3 C1 H7 119.524
C3 C2 H4 149.878 H6 C1 H7 113.826
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability