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All results from a given calculation for C3H4 (cyclopropene)

using model chemistry: CCSD(T)/cc-pVDZ

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)/cc-pVDZ
 hartrees
Energy at 0K-116.280980
Energy at 298.15K-116.284135
HF Energy-115.829908
Nuclear repulsion energy62.916666
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)/cc-pVDZ
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 3302 3232        
2 A1 3070 3005        
3 A1 1677 1641        
4 A1 1504 1473        
5 A1 1167 1143        
6 A1 916 897        
7 A2 1007 985        
8 A2 797 780        
9 B1 3146 3079        
10 B1 1090 1067        
11 B1 563 551        
12 B2 3259 3190        
13 B2 1063 1041        
14 B2 1027 1006        
15 B2 783 766        

Unscaled Zero Point Vibrational Energy (zpe) 12185.5 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 11927.2 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)/cc-pVDZ
ABC
0.97167 0.71513 0.44988

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.872
C2 0.000 0.660 -0.505
C3 0.000 -0.660 -0.505
H4 0.000 1.602 -1.055
H5 0.000 -1.602 -1.055
H6 0.925 0.000 1.473
H7 -0.925 0.000 1.473

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.52691.52692.50592.50591.10371.1037
C21.52691.31971.09102.32792.28182.2818
C31.52691.31972.32791.09102.28182.2818
H42.50591.09102.32793.20443.13313.1331
H52.50592.32791.09103.20443.13313.1331
H61.10372.28182.28183.13313.13311.8504
H71.10372.28182.28183.13313.13311.8504

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.396 C1 C2 H4 145.869
C1 C3 C2 64.396 C1 C3 H5 145.869
C2 C1 C3 51.209 C2 C1 H6 119.450
C2 C1 H7 119.450 C2 C3 H5 149.736
C3 C1 H6 119.450 C3 C1 H7 119.450
C3 C2 H4 149.736 H6 C1 H7 113.922
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability