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

using model chemistry: HF/aug-cc-pVTZ

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-pVTZ
 hartrees
Energy at 0K-263.380983
Energy at 298.15K 
HF Energy-263.380983
Nuclear repulsion energy124.762326
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-pVTZ
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 2452 2233 0.00 63.59 0.59 0.74
2 Σg 833 759 0.00 40.14 0.13 0.24
3 Σu 2428 2211 5882.78 0.00 0.00 0.00
4 Σu 1797 1636 47.08 0.00 0.00 0.00
5 Πg 682 621 0.00 1.09 0.75 0.86
5 Πg 682 621 0.00 1.09 0.75 0.86
6 Πu 651 593 96.09 0.00 0.00 0.00
6 Πu 651 593 96.09 0.00 0.00 0.00
7 Πu 83i 75i 0.96 0.00 0.00 0.00
7 Πu 83i 75i 0.96 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 5005.2 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 4556.8 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-pVTZ
B
0.07598

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/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 1.264
C3 0.000 0.000 -1.264
O4 0.000 0.000 2.395
O5 0.000 0.000 -2.395

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.26441.26442.39502.3950
C21.26442.52891.13063.6595
C31.26442.52893.65951.1306
O42.39501.13063.65954.7901
O52.39503.65951.13064.7901

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
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.713      
2 C -0.446      
3 C -0.446      
4 O -0.410      
5 O -0.410      


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 -26.091 0.000 0.000
y 0.000 -26.091 0.000
z 0.000 0.000 -34.528
Traceless
 xyz
x 4.218 0.000 0.000
y 0.000 4.218 0.000
z 0.000 0.000 -8.437
Polar
3z2-r2-16.873
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 3.567 0.000 0.000
y 0.000 3.567 0.000
z 0.000 0.000 11.551


<r2> (average value of r2) Å2
<r2> 129.016
(<r2>)1/2 11.359

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at HF/aug-cc-pVTZ
 hartrees
Energy at 0K-263.382351
Energy at 298.15K-263.381655
Nuclear repulsion energy125.870102
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-pVTZ
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 2432 2214 179.31      
2 A1 950 865 26.17      
3 A1 680 619 71.82      
4 A1 101 92 0.09      
5 A2 679 618 0.00      
6 B1 668 608 88.46      
7 B2 2374 2161 4653.05      
8 B2 1709 1556 1.96      
9 B2 672 612 15.64      

Unscaled Zero Point Vibrational Energy (zpe) 5132.3 cm-1
Scaled (by 0.9104) Zero Point Vibrational Energy (zpe) 4672.4 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-pVTZ
ABC
3.01088 0.08432 0.08202

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.531
C2 0.000 1.196 0.074
C3 0.000 -1.196 0.074
O4 0.000 2.275 -0.255
O5 0.000 -2.275 -0.255

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28051.28052.40712.4071
C21.28052.39251.12803.4870
C31.28052.39253.48701.1280
O42.40711.12803.48704.5502
O52.40713.48701.12804.5502

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 176.089 C1 C3 O5 176.089
C2 C1 C3 138.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.689      
2 C 0.031      
3 C 0.031      
4 O -0.376      
5 O -0.376      


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 -0.299 0.299
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.268 0.000 0.000
y 0.000 -33.218 0.000
z 0.000 0.000 -27.202
Traceless
 xyz
x 3.942 0.000 0.000
y 0.000 -6.483 0.000
z 0.000 0.000 2.542
Polar
3z2-r25.083
x2-y26.950
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.613 0.000 0.000
y 0.000 10.394 0.000
z 0.000 0.000 4.106


<r2> (average value of r2) Å2
<r2> 120.837
(<r2>)1/2 10.993