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All results from a given calculation for C3H4 (cyclopropene)

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

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-pVTZ
 hartrees
Energy at 0K-116.398029
Energy at 298.15K-116.401220
HF Energy-115.864452
Nuclear repulsion energy63.659974
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-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3311 3227        
2 A1 3072 2995        
3 A1 1683 1641        
4 A1 1524 1486        
5 A1 1159 1129        
6 A1 928 905        
7 A2 1021 995        
8 A2 825 805        
9 B1 3143 3064        
10 B1 1108 1080        
11 B1 577 562        
12 B2 3264 3182        
13 B2 1075 1048        
14 B2 1042 1015        
15 B2 792 772        

Unscaled Zero Point Vibrational Energy (zpe) 12261.4 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 11952.4 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-pVTZ
ABC
0.99897 0.72842 0.45993

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.865
C2 0.000 0.650 -0.502
C3 0.000 -0.650 -0.502
H4 0.000 1.581 -1.040
H5 0.000 -1.581 -1.040
H6 0.914 0.000 1.455
H7 -0.914 0.000 1.455

Atom - Atom Distances (Å)
  C1 C2 C3 H4 H5 H6 H7
C11.51391.51392.47602.47601.08761.0876
C21.51391.30091.07512.29552.25572.2557
C31.51391.30092.29551.07512.25572.2557
H42.47601.07512.29553.16223.09233.0923
H52.47602.29551.07513.16223.09233.0923
H61.08762.25572.25573.09233.09231.8272
H71.08762.25572.25573.09233.09231.8272

picture of cyclopropene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 64.555 C1 C2 H4 145.495
C1 C3 C2 64.555 C1 C3 H5 145.495
C2 C1 C3 50.890 C2 C1 H6 119.336
C2 C1 H7 119.336 C2 C3 H5 149.950
C3 C1 H6 119.336 C3 C1 H7 119.336
C3 C2 H4 149.950 H6 C1 H7 114.284
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability