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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CCSD(T)/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(T)/6-311G**
 hartrees
Energy at 0K-116.322223
Energy at 298.15K-116.325402
HF Energy-115.849776
Nuclear repulsion energy63.369199
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)/6-311G**
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 3307 3191        
2 A1 3066 2958        
3 A1 1678 1619        
4 A1 1529 1475        
5 A1 1164 1123        
6 A1 929 896        
7 A2 1022 986        
8 A2 809 780        
9 B1 3138 3027        
10 B1 1111 1072        
11 B1 571 551        
12 B2 3262 3147        
13 B2 1079 1041        
14 B2 1037 1000        
15 B2 791 763        

Unscaled Zero Point Vibrational Energy (zpe) 12246.0 cm-1
Scaled (by 0.9647) Zero Point Vibrational Energy (zpe) 11813.7 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)/6-311G**
ABC
0.98911 0.72246 0.45585

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.868
C2 0.000 0.654 -0.504
C3 0.000 -0.654 -0.504
H4 0.000 1.588 -1.046
H5 0.000 -1.588 -1.046
H6 0.918 0.000 1.463
H7 -0.918 0.000 1.463

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51991.51992.48712.48711.09351.0935
C21.51991.30771.08012.30662.26642.2664
C31.51991.30772.30661.08012.26642.2664
H42.48711.08012.30663.17633.10753.1075
H52.48712.30661.08013.17633.10753.1075
H61.09352.26642.26643.10753.10751.8358
H71.09352.26642.26643.10753.10751.8358

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.519 C1 C2 H4 145.601
C1 C3 C2 64.519 C1 C3 H5 145.601
C2 C1 C3 50.963 C2 C1 H6 119.381
C2 C1 H7 119.381 C2 C3 H5 149.880
C3 C1 H6 119.381 C3 C1 H7 119.381
C3 C2 H4 149.880 H6 C1 H7 114.157
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability