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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP3=FULL/3-21G

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/3-21G
 hartrees
Energy at 0K-115.454441
Energy at 298.15K-115.457669
HF Energy-115.160232
Nuclear repulsion energy62.967379
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/3-21G
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 3363 3363 0.21      
2 A1 3145 3145 29.61      
3 A1 1705 1705 10.42      
4 A1 1589 1589 0.92      
5 A1 1138 1138 1.18      
6 A1 937 937 2.16      
7 A2 1059 1059 0.00      
8 A2 862 862 0.00      
9 B1 3226 3226 35.94      
10 B1 1133 1133 2.39      
11 B1 628 628 98.06      
12 B2 3314 3314 0.00      
13 B2 1141 1141 1.46      
14 B2 1115 1115 65.32      
15 B2 727 727 8.32      

Unscaled Zero Point Vibrational Energy (zpe) 12542.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12542.0 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/3-21G
ABC
0.99603 0.69793 0.44737

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.890
C2 0.000 0.653 -0.513
C3 0.000 -0.653 -0.513
H4 0.000 1.574 -1.064
H5 0.000 -1.574 -1.064
H6 0.918 0.000 1.471
H7 -0.918 0.000 1.471

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.54791.54792.50892.50891.08611.0861
C21.54791.30611.07272.29372.28152.2815
C31.54791.30612.29371.07272.28152.2815
H42.50891.07272.29373.14723.12143.1214
H52.50892.29371.07273.14723.12143.1214
H61.08612.28152.28153.12143.12141.8358
H71.08612.28152.28153.12143.12141.8358

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 65.046 C1 C2 H4 145.839
C1 C3 C2 65.046 C1 C3 H5 145.839
C2 C1 C3 49.908 C2 C1 H6 118.990
C2 C1 H7 118.990 C2 C3 H5 149.115
C3 C1 H6 118.990 C3 C1 H7 118.990
C3 C2 H4 149.115 H6 C1 H7 115.371
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability