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All results from a given calculation for C3O2 (Carbon suboxide)

using model chemistry: MP4/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-264.349620
Energy at 298.15K 
HF Energy-263.368961
Nuclear repulsion energy121.219403
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/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 2107 2051        
2 Σg 738 718        
3 Σu 2346 2283        
4 Σu 1519 1479        
5 Πg 548 534        
5 Πg 548 534        
6 Πu 486 473        
6 Πu 486 473        
7 Πu 52i 50i        
7 Πu 52i 50i        

Unscaled Zero Point Vibrational Energy (zpe) 4337.6 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 4221.3 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/aug-cc-pVTZ
B
0.07217

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 0.000 1.282
C3 0.000 0.000 -1.282
O4 0.000 0.000 2.463
O5 0.000 0.000 -2.463

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28191.28192.46342.4634
C21.28192.56391.18153.7454
C31.28192.56393.74541.1815
O42.46341.18153.74544.9269
O52.46343.74541.18154.9269

picture of Carbon suboxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 180.000 C1 C3 O5 180.000
C2 C1 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability