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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CCSD/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 CCSD/6-311G*
 hartrees
Energy at 0K-116.271316
Energy at 298.15K-116.274511
HF Energy-115.842093
Nuclear repulsion energy63.532299
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 CCSD/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 3313 3159 0.02      
2 A1 3072 2929 58.54      
3 A1 1714 1635 14.96      
4 A1 1545 1473 1.13      
5 A1 1182 1127 0.23      
6 A1 937 894 5.08      
7 A2 1028 980 0.00      
8 A2 821 783 0.00      
9 B1 3143 2996 48.48      
10 B1 1120 1068 1.44      
11 B1 580 553 88.08      
12 B2 3267 3115 0.03      
13 B2 1086 1036 36.78      
14 B2 1048 999 25.37      
15 B2 805 768 16.78      

Unscaled Zero Point Vibrational Energy (zpe) 12330.2 cm-1
Scaled (by 0.9535) Zero Point Vibrational Energy (zpe) 11756.8 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 CCSD/6-311G*
ABC
0.99644 0.72498 0.45825

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.866
C2 0.000 0.651 -0.503
C3 0.000 -0.651 -0.503
H4 0.000 1.584 -1.045
H5 0.000 -1.584 -1.045
H6 0.916 0.000 1.462
H7 -0.916 0.000 1.462

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51581.51582.48282.48281.09261.0926
C21.51581.30171.07972.30012.26302.2630
C31.51581.30172.30011.07972.26302.2630
H42.48281.07972.30013.16853.10393.1039
H52.48282.30011.07973.16853.10393.1039
H61.09262.26302.26303.10393.10391.8323
H71.09262.26302.26303.10393.10391.8323

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.571 C1 C2 H4 145.604
C1 C3 C2 64.571 C1 C3 H5 145.604
C2 C1 C3 50.858 C2 C1 H6 119.478
C2 C1 H7 119.478 C2 C3 H5 149.825
C3 C1 H6 119.478 C3 C1 H7 119.478
C3 C2 H4 149.825 H6 C1 H7 113.968
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability