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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31+G**
 hartrees
Energy at 0K-116.288126
Energy at 298.15K-116.291278
HF Energy-115.832238
Nuclear repulsion energy63.486033
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)/6-31+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 3353 3218        
2 A1 3116 2991        
3 A1 1702 1634        
4 A1 1560 1497        
5 A1 1178 1130        
6 A1 942 904        
7 A2 1027 985        
8 A2 780 749        
9 B1 3189 3060        
10 B1 1125 1080        
11 B1 535 513        
12 B2 3310 3176        
13 B2 1100 1056        
14 B2 1060 1017        
15 B2 792 760        

Unscaled Zero Point Vibrational Energy (zpe) 12384.8 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 11884.5 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)/6-31+G**
ABC
0.99117 0.72629 0.45734

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.866
C2 0.000 0.654 -0.502
C3 0.000 -0.654 -0.502
H4 0.000 1.584 -1.045
H5 0.000 -1.584 -1.045
H6 0.913 0.000 1.460
H7 -0.913 0.000 1.460

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51651.51652.48192.48191.08901.0890
C21.51651.30851.07642.30292.26082.2608
C31.51651.30852.30291.07642.26082.2608
H42.48191.07642.30293.16773.10103.1010
H52.48192.30291.07643.16773.10103.1010
H61.08902.26082.26083.10103.10101.8253
H71.08902.26082.26083.10103.10101.8253

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.444 C1 C2 H4 145.831
C1 C3 C2 64.444 C1 C3 H5 145.831
C2 C1 C3 51.113 C2 C1 H6 119.481
C2 C1 H7 119.481 C2 C3 H5 149.725
C3 C1 H6 119.481 C3 C1 H7 119.481
C3 C2 H4 149.725 H6 C1 H7 113.882
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability