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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: QCISD/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 QCISD/6-31G
 hartrees
Energy at 0K-116.067178
Energy at 298.15K-116.070344
HF Energy-115.762928
Nuclear repulsion energy62.657844
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 QCISD/6-31G
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 3308 3188 0.03      
2 A1 3085 2973 38.25      
3 A1 1675 1614 12.74      
4 A1 1563 1506 0.84      
5 A1 1152 1110 0.11      
6 A1 937 903 3.16      
7 A2 1032 994 0.00      
8 A2 794 765 0.00      
9 B1 3158 3043 50.55      
10 B1 1127 1086 1.45      
11 B1 573 552 91.32      
12 B2 3261 3142 0.51      
13 B2 1135 1094 19.48      
14 B2 1095 1055 40.99      
15 B2 740 713 9.84      

Unscaled Zero Point Vibrational Energy (zpe) 12317.4 cm-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 11869.1 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 QCISD/6-31G
ABC
0.97680 0.69860 0.44372

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.886
C2 0.000 0.660 -0.513
C3 0.000 -0.660 -0.513
H4 0.000 1.590 -1.066
H5 0.000 -1.590 -1.066
H6 0.918 0.000 1.482
H7 -0.918 0.000 1.482

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.54681.54682.51782.51781.09461.0946
C21.54681.32051.08212.31752.29322.2932
C31.54681.32052.31751.08212.29322.2932
H42.51781.08212.31753.18063.14083.1408
H52.51782.31751.08213.18063.14083.1408
H61.09462.29322.29323.14083.14081.8359
H71.09462.29322.29323.14083.14081.8359

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.733 C1 C2 H4 146.006
C1 C3 C2 64.733 C1 C3 H5 146.006
C2 C1 C3 50.534 C2 C1 H6 119.509
C2 C1 H7 119.509 C2 C3 H5 149.261
C3 C1 H6 119.509 C3 C1 H7 119.509
C3 C2 H4 149.261 H6 C1 H7 113.996
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability