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

using model chemistry: MP3=FULL/6-31+G**

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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-188.879596
Energy at 298.15K-188.877451
HF Energy-188.332295
Nuclear repulsion energy76.312956
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 MP3=FULL/6-31+G**
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 2415 2250 2213.70      
2 Σ 2067 1925 48.89      
3 Σ 995 927 0.11      
4 Π 646 602 41.78      
4 Π 646 602 41.78      
5 Π 162 151 2.58      
5 Π 162 151 2.58      

Unscaled Zero Point Vibrational Energy (zpe) 3546.0 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3303.5 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 MP3=FULL/6-31+G**
B
0.15947

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.032
C2 0.000 0.000 -0.763
C3 0.000 0.000 0.541
O4 0.000 0.000 1.690

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.26882.57233.7218
C21.26881.30352.4529
C32.57231.30351.1495
O43.72182.45291.1495

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