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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-116.265994
Energy at 298.15K-116.269210
HF Energy-115.833182
Nuclear repulsion energy63.772167
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 MP3/6-31+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 3409 3172 0.16      
2 A1 3161 2942 57.77      
3 A1 1765 1643 19.22      
4 A1 1584 1474 3.41      
5 A1 1202 1118 0.03      
6 A1 961 894 4.43      
7 A2 1043 971 0.00      
8 A2 826 769 0.00      
9 B1 3234 3009 43.23      
10 B1 1145 1065 1.64      
11 B1 565 526 105.14      
12 B2 3364 3130 0.29      
13 B2 1122 1044 30.31      
14 B2 1081 1006 26.95      
15 B2 821 764 17.44      

Unscaled Zero Point Vibrational Energy (zpe) 12641.6 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 11763.0 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 MP3/6-31+G**
ABC
1.00313 0.73077 0.46139

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.863
C2 0.000 0.649 -0.501
C3 0.000 -0.649 -0.501
H4 0.000 1.577 -1.040
H5 0.000 -1.577 -1.040
H6 0.910 0.000 1.456
H7 -0.910 0.000 1.456

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51101.51102.47142.47141.08571.0857
C21.51101.29901.07262.29072.25352.2535
C31.51101.29902.29071.07262.25352.2535
H42.47141.07262.29073.15403.08893.0889
H52.47142.29071.07263.15403.08893.0889
H61.08572.25352.25353.08893.08891.8195
H71.08572.25352.25353.08893.08891.8195

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.543 C1 C2 H4 145.603
C1 C3 C2 64.543 C1 C3 H5 145.603
C2 C1 C3 50.915 C2 C1 H6 119.520
C2 C1 H7 119.520 C2 C3 H5 149.854
C3 C1 H6 119.520 C3 C1 H7 119.520
C3 C2 H4 149.854 H6 C1 H7 113.853
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability