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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: MP3=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-116.323168
Energy at 298.15K-116.326385
HF Energy-115.842602
Nuclear repulsion energy63.679269
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/6-311G*
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 3350 3350 0.14      
2 A1 3106 3106 57.49      
3 A1 1744 1744 13.58      
4 A1 1557 1557 1.28      
5 A1 1191 1191 0.28      
6 A1 945 945 5.53      
7 A2 1036 1036 0.00      
8 A2 839 839 0.00      
9 B1 3179 3179 46.61      
10 B1 1129 1129 1.37      
11 B1 585 585 92.41      
12 B2 3303 3303 0.07      
13 B2 1097 1097 36.79      
14 B2 1055 1055 25.58      
15 B2 817 817 17.99      

Unscaled Zero Point Vibrational Energy (zpe) 12466.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12466.8 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/6-311G*
ABC
1.00264 0.72715 0.46024

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.865
C2 0.000 0.649 -0.502
C3 0.000 -0.649 -0.502
H4 0.000 1.580 -1.043
H5 0.000 -1.580 -1.043
H6 0.914 0.000 1.459
H7 -0.914 0.000 1.459

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51341.51342.47742.47741.08981.0898
C21.51341.29741.07682.29312.25852.2585
C31.51341.29742.29311.07682.25852.2585
H42.47741.07682.29313.15943.09683.0968
H52.47742.29311.07683.15943.09683.0968
H61.08982.25852.25853.09683.09681.8281
H71.08982.25852.25853.09683.09681.8281

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.619 C1 C2 H4 145.546
C1 C3 C2 64.619 C1 C3 H5 145.546
C2 C1 C3 50.761 C2 C1 H6 119.472
C2 C1 H7 119.472 C2 C3 H5 149.835
C3 C1 H6 119.472 C3 C1 H7 119.472
C3 C2 H4 149.835 H6 C1 H7 114.012
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability