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

using model chemistry: MP3=FULL/aug-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 MP3=FULL/aug-cc-pVDZ
 hartrees
Energy at 0K-188.908335
Energy at 298.15K 
HF Energy-188.349674
Nuclear repulsion energy75.881596
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/aug-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 2385 2385 2136.71      
2 Σ 2029 2029 59.88      
3 Σ 975 975 0.06      
4 Π 598 598 30.42      
4 Π 598 598 30.42      
5 Π 78i 78i 2.96      
5 Π 78i 78i 2.96      

Unscaled Zero Point Vibrational Energy (zpe) 3214.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3214.1 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 MP3=FULL/aug-cc-pVDZ
B
0.15733

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/aug-cc-pVDZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.049
C2 0.000 0.000 -0.766
C3 0.000 0.000 0.551
O4 0.000 0.000 1.698

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28252.59923.7464
C21.28251.31672.4639
C32.59921.31671.1472
O43.74642.46391.1472

picture of Tricarbon monoxide state 1 conformation 1
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