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All results from a given calculation for C3O (Tricarbon monoxide)

using model chemistry: QCISD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 1Σ
Energy calculated at QCISD/6-31G*
 hartrees
Energy at 0K-188.867286
Energy at 298.15K-188.865014
HF Energy-188.322363
Nuclear repulsion energy75.761663
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 QCISD/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 Σ 2310 2200 1603.37      
2 Σ 1965 1872 28.92      
3 Σ 971 925 0.01      
4 Π 595 567 41.27      
4 Π 595 567 41.27      
5 Π 144 137 2.61      
5 Π 144 137 2.61      

Unscaled Zero Point Vibrational Energy (zpe) 3362.5 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 3202.1 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 QCISD/6-31G*
B
0.15745

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.045
C2 0.000 0.000 -0.764
C3 0.000 0.000 0.539
O4 0.000 0.000 1.703

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28152.58463.7481
C21.28151.30302.4666
C32.58461.30301.1635
O43.74812.46661.1635

picture of Tricarbon monoxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 180.000 C2 C3 O4 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability