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

using model chemistry: CCD/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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-188.900546
Energy at 298.15K 
HF Energy-188.348864
Nuclear repulsion energy75.682321
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 CCD/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 2348 2264 2101.11      
2 Σ 1995 1924 56.42      
3 Σ 962 928 0.28      
4 Π 591 570 30.14      
4 Π 591 570 30.14      
5 Π 77i 75i 2.62      
5 Π 77i 75i 2.62      

Unscaled Zero Point Vibrational Energy (zpe) 3166.3 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 3053.9 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 CCD/aug-cc-pVDZ
B
0.15657

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -2.053
C2 0.000 0.000 -0.768
C3 0.000 0.000 0.551
O4 0.000 0.000 1.703

Atom - Atom Distances (Å)
  C1 C2 C3 O4
C11.28562.60413.7558
C21.28561.31852.4702
C32.60411.31851.1517
O43.75582.47021.1517

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