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

using model chemistry: HF/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no D*H 1Σg
1 2 yes C2V 1A1

Conformer 1 (D*H)

Jump to S1C2
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-263.315352
Energy at 298.15K 
HF Energy-263.315352
Nuclear repulsion energy124.016604
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 HF/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 Σg 2444 2226 0.00 62.65 0.57 0.72
2 Σg 834 759 0.00 40.05 0.15 0.25
3 Σu 2436 2218 5892.24 0.00 0.62 0.77
4 Σu 1789 1629 74.16 0.00 0.00 0.00
5 Πg 676 616 0.00 1.10 0.75 0.86
5 Πg 676 616 0.00 1.10 0.75 0.86
6 Πu 630 574 95.34 0.00 0.00 0.00
6 Πu 630 574 95.34 0.00 0.00 0.00
7 Πu 110i 100i 1.37 0.00 0.00 0.00
7 Πu 110i 100i 1.37 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4948.4 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 4506.0 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 HF/aug-cc-pVDZ
B
0.07506

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

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 1.273
C3 0.000 0.000 -1.273
O4 0.000 0.000 2.410
O5 0.000 0.000 -2.410

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27271.27272.40952.4095
C21.27272.54531.13683.6822
C31.27272.54533.68221.1368
O42.40951.13683.68224.8190
O52.40953.68221.13684.8190

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.168      
2 C -0.127      
3 C -0.127      
4 O -0.457      
5 O -0.457      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.243 0.000 0.000
y 0.000 -26.243 0.000
z 0.000 0.000 -34.907
Traceless
 xyz
x 4.332 0.000 0.000
y 0.000 4.332 0.000
z 0.000 0.000 -8.664
Polar
3z2-r2-17.329
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.482 0.000 0.000
y 0.000 3.482 0.000
z 0.000 0.000 11.766


<r2> (average value of r2) Å2
<r2> 130.522
(<r2>)1/2 11.425

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at HF/aug-cc-pVDZ
 hartrees
Energy at 0K-263.317404
Energy at 298.15K-263.316706
Nuclear repulsion energy125.252238
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 HF/aug-cc-pVDZ
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A1 2418 2202 204.75      
2 A1 961 875 26.37      
3 A1 675 614 68.79      
4 A1 108 99 0.04      
5 A2 671 611 0.00      
6 B1 655 597 86.34      
7 B2 2366 2154 4514.68      
8 B2 1690 1539 0.81      
9 B2 664 604 17.66      

Unscaled Zero Point Vibrational Energy (zpe) 5103.4 cm-1
Scaled (by 0.9106) Zero Point Vibrational Energy (zpe) 4647.1 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 HF/aug-cc-pVDZ
ABC
2.60777 0.08456 0.08190

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.571
C2 0.000 1.194 0.079
C3 0.000 -1.194 0.079
O4 0.000 2.272 -0.274
O5 0.000 -2.272 -0.274

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.29161.29162.42422.4242
C21.29162.38821.13433.4841
C31.29162.38823.48411.1343
O42.42421.13433.48414.5442
O52.42423.48411.13434.5442

picture of Carbon suboxide state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 O4 175.707 C1 C3 O5 175.707
C2 C1 C3 135.180
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.627      
2 C 0.089      
3 C 0.089      
4 O -0.403      
5 O -0.403      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -0.321 0.321
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.469 0.000 0.000
y 0.000 -33.393 0.000
z 0.000 0.000 -27.502
Traceless
 xyz
x 3.978 0.000 0.000
y 0.000 -6.407 0.000
z 0.000 0.000 2.429
Polar
3z2-r24.858
x2-y26.923
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.482 0.000 0.000
y 0.000 3.482 0.000
z 0.000 0.000 11.766


<r2> (average value of r2) Å2
<r2> 121.131
(<r2>)1/2 11.006