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

using model chemistry: wB97X-D/6-311G**

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/6-311G**
 hartrees
Energy at 0K-264.695064
Energy at 298.15K-264.693745
HF Energy-264.695064
Nuclear repulsion energy123.113932
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/6-311G**
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 2324 2223 0.00 44.70 0.32 0.48
2 Σg 793 758 0.00 35.02 0.25 0.40
3 Σu 2437 2331 3373.28 0.00 0.00 0.00
4 Σu 1684 1611 82.95 0.00 0.00 0.00
5 Πg 610 584 0.00 0.25 0.75 0.86
5 Πg 610 584 0.00 0.25 0.75 0.86
6 Πu 609 582 87.22 0.00 0.00 0.00
6 Πu 609 582 87.22 0.00 0.00 0.00
7 Πu 57 55 0.70 0.00 0.00 0.00
7 Πu 57 55 0.70 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4895.1 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4682.2 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/6-311G**
B
0.07423

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

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 1.272
C3 0.000 0.000 -1.272
O4 0.000 0.000 2.426
O5 0.000 0.000 -2.426

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27151.27152.42612.4261
C21.27152.54301.15463.6976
C31.27152.54303.69761.1546
O42.42611.15463.69764.8522
O52.42613.69761.15464.8522

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/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.195      
2 C 0.298      
3 C 0.298      
4 O -0.201      
5 O -0.201      


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 -25.686 0.000 0.000
y 0.000 -25.686 0.000
z 0.000 0.000 -32.909
Traceless
 xyz
x 3.611 0.000 0.000
y 0.000 3.611 0.000
z 0.000 0.000 -7.223
Polar
3z2-r2-14.446
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 2.170 0.000 0.000
y 0.000 2.170 0.000
z 0.000 0.000 11.423


<r2> (average value of r2) Å2
<r2> 131.122
(<r2>)1/2 11.451

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at wB97X-D/6-311G**
 hartrees
Energy at 0K-264.695044
Energy at 298.15K-264.694044
HF Energy-264.695044
Nuclear repulsion energy123.125194
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/6-311G**
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 2321 2220 0.00      
2 A1 792 758 0.00      
3 A1 608 581 87.00      
4 A1 52 50 0.74      
5 A2 610 583 0.00      
6 B1 561 537 68.44      
7 B2 2435 2329 3371.98      
8 B2 1682 1609 83.65      
9 B2 610 583 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4835.7 cm-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 4625.3 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 wB97X-D/6-311G**
B
0.07425

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-311G**

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.038
C2 0.000 1.271 0.013
C3 0.000 -1.271 0.013
O4 0.000 2.426 -0.024
O5 0.000 -2.426 -0.024

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27111.27112.42642.4264
C21.27112.54181.15533.6967
C31.27112.54183.69671.1553
O42.42641.15533.69674.8512
O52.42643.69671.15534.8512

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 179.324 C1 C3 O5 179.324
C2 C1 C3 177.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.195      
2 C 0.298      
3 C 0.298      
4 O -0.201      
5 O -0.201      


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 -0.002 0.002
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.685 0.000 0.000
y 0.000 -32.908 0.000
z 0.000 0.000 -25.685
Traceless
 xyz
x 3.612 0.000 0.000
y 0.000 -7.223 0.000
z 0.000 0.000 3.612
Polar
3z2-r27.223
x2-y27.223
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.170 0.000 0.000
y 0.000 11.420 0.000
z 0.000 0.000 2.170


<r2> (average value of r2) Å2
<r2> 131.098
(<r2>)1/2 11.450