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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP3/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-116.375102
Energy at 298.15K-116.378349
HF Energy-115.868901
Nuclear repulsion energy63.942687
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/Def2TZVPP
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 3366 3366 0.55      
2 A1 3119 3119 54.78      
3 A1 1745 1745 16.92      
4 A1 1551 1551 1.35      
5 A1 1177 1177 0.02      
6 A1 944 944 3.97      
7 A2 1039 1039 0.00      
8 A2 877 877 0.00      
9 B1 3192 3192 34.47      
10 B1 1130 1130 1.99      
11 B1 612 612 86.32      
12 B2 3320 3320 1.12      
13 B2 1100 1100 26.23      
14 B2 1058 1058 27.44      
15 B2 816 816 16.81      

Unscaled Zero Point Vibrational Energy (zpe) 12522.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12522.7 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/Def2TZVPP
ABC
1.01180 0.73231 0.46388

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/Def2TZVPP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
C2 0.000 0.646 -0.500
C3 0.000 -0.646 -0.500
H4 0.000 1.573 -1.038
H5 0.000 -1.573 -1.038
H6 0.910 0.000 1.451
H7 -0.910 0.000 1.451

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.50871.50872.46702.46701.08391.0839
C21.50871.29141.07142.28242.24842.2484
C31.50871.29142.28241.07142.24842.2484
H42.46701.07142.28243.14513.08193.0819
H52.46702.28241.07143.14513.08193.0819
H61.08392.24842.24843.08193.08191.8206
H71.08392.24842.24843.08193.08191.8206

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.660 C1 C2 H4 145.443
C1 C3 C2 64.660 C1 C3 H5 145.443
C2 C1 C3 50.680 C2 C1 H6 119.381
C2 C1 H7 119.381 C2 C3 H5 149.898
C3 C1 H6 119.381 C3 C1 H7 119.381
C3 C2 H4 149.898 H6 C1 H7 114.245
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability