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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G*
 hartrees
Energy at 0K-116.248397
Energy at 298.15K-116.251562
HF Energy-115.820894
Nuclear repulsion energy63.471829
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(T)/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 3317 3191        
2 A1 3079 2962        
3 A1 1713 1648        
4 A1 1559 1499        
5 A1 1191 1146        
6 A1 945 909        
7 A2 1031 992        
8 A2 794 764        
9 B1 3144 3025        
10 B1 1128 1085        
11 B1 555 534        
12 B2 3274 3150        
13 B2 1098 1056        
14 B2 1059 1019        
15 B2 803 773        

Unscaled Zero Point Vibrational Energy (zpe) 12344.2 cm-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 11876.3 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(T)/6-31G*
ABC
0.99060 0.72683 0.45771

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.864
C2 0.000 0.653 -0.502
C3 0.000 -0.653 -0.502
H4 0.000 1.589 -1.045
H5 0.000 -1.589 -1.045
H6 0.916 0.000 1.465
H7 -0.916 0.000 1.465

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51361.51362.48352.48351.09541.0954
C21.51361.30621.08222.30712.26562.2656
C31.51361.30622.30711.08222.26562.2656
H42.48351.08222.30713.17853.10853.1085
H52.48352.30711.08223.17853.10853.1085
H61.09542.26562.26563.10853.10851.8314
H71.09542.26562.26563.10853.10851.8314

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.439 C1 C2 H4 145.671
C1 C3 C2 64.439 C1 C3 H5 145.671
C2 C1 C3 51.121 C2 C1 H6 119.676
C2 C1 H7 119.676 C2 C3 H5 149.889
C3 C1 H6 119.676 C3 C1 H7 119.676
C3 C2 H4 149.889 H6 C1 H7 113.429
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability