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

using model chemistry: wB97X-D/3-21G*

19 10 17 12 22

States and conformations

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

Conformer 1 (D*H)

Jump to S1C2
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-263.169191
Energy at 298.15K-263.168410
HF Energy-263.169191
Nuclear repulsion energy121.991792
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 wB97X-D/3-21G*
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 2268 2150 0.00 23.32 0.27 0.42
2 Σg 796 754 0.00 31.68 0.29 0.44
3 Σu 2474 2345 2412.21 0.00 0.00 0.00
4 Σu 1644 1558 96.46 0.00 0.00 0.00
5 Πg 651 617 0.00 0.00 0.75 0.86
5 Πg 651 617 0.00 0.00 0.75 0.86
6 Πu 819 776 102.43 0.00 0.00 0.00
6 Πu 819 776 102.43 0.00 0.00 0.00
7 Πu 149 141 0.09 0.00 0.00 0.00
7 Πu 149 141 0.09 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 5210.5 cm-1
Scaled (by 0.9478) Zero Point Vibrational Energy (zpe) 4938.5 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 wB97X-D/3-21G*
B
0.07327

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

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 1.267
C3 0.000 0.000 -1.267
O4 0.000 0.000 2.447
O5 0.000 0.000 -2.447

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.26671.26672.44712.4471
C21.26672.53341.18043.7139
C31.26672.53343.71391.1804
O42.44711.18043.71394.8943
O52.44713.71391.18044.8943

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 wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.260      
2 C 0.300      
3 C 0.300      
4 O -0.429      
5 O -0.429      


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 -25.650 0.000 0.000
y 0.000 -25.650 0.000
z 0.000 0.000 -34.038
Traceless
 xyz
x 4.194 0.000 0.000
y 0.000 4.194 0.000
z 0.000 0.000 -8.388
Polar
3z2-r2-16.777
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 1.370 0.000 0.000
y 0.000 1.370 0.000
z 0.000 0.000 10.671


<r2> (average value of r2) Å2
<r2> 132.838
(<r2>)1/2 11.526

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at wB97X-D/3-21G*
 hartrees
Energy at 0K-263.155921
Energy at 298.15K 
HF Energy-263.155921
Nuclear repulsion energy121.382056
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 wB97X-D/3-21G*
Rotational Constants (cm-1) from geometry optimized at wB97X-D/3-21G*
B
0.07327

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/3-21G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.095 0.000
C2 -1.259 -0.053 0.000
C3 1.240 -0.167 0.000
O4 -2.403 0.225 0.000
O5 2.417 -0.131 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.26711.26712.40642.4275
C21.26712.50091.17773.6763
C31.26712.50093.66381.1777
O42.40641.17773.66384.8330
O52.42753.67631.17774.8330

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 159.669 C1 C3 O5 166.354
C2 C1 C3 161.411
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.075      
2 C 0.370      
3 C 0.370      
4 O -0.408      
5 O -0.408      


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 0.861 0.861
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.774 0.000 0.000
y 0.000 -33.917 0.000
z 0.000 0.000 -25.792
Traceless
 xyz
x 4.081 0.000 0.000
y 0.000 -8.134 0.000
z 0.000 0.000 4.053
Polar
3z2-r28.106
x2-y28.143
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.370 0.000 0.000
y 0.000 1.370 0.000
z 0.000 0.000 10.671


<r2> (average value of r2) Å2
<r2> 133.155
(<r2>)1/2 11.539