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

using model chemistry: MP4/cc-pVDZ

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 MP4/cc-pVDZ
 hartrees
Energy at 0K-188.927886
Energy at 298.15K-188.925647
HF Energy-188.333805
Nuclear repulsion energy74.541166
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 MP4/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 Σ 2193 2120        
2 Σ 1776 1717        
3 Σ 895 866        
4 Π 562 544        
4 Π 562 544        
5 Π 169 163        
5 Π 169 163        

Unscaled Zero Point Vibrational Energy (zpe) 3162.8 cm-1
Scaled (by 0.9669) Zero Point Vibrational Energy (zpe) 3058.1 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 MP4/cc-pVDZ
B
0.15236

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.083
C2 0.000 0.000 -0.771
C3 0.000 0.000 0.549
O4 0.000 0.000 1.729

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.31252.63223.8123
C21.31251.31972.4998
C32.63221.31971.1801
O43.81232.49981.1801

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