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

using model chemistry: wB97X-D/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-264.644127
Energy at 298.15K-264.642829
HF Energy-264.644127
Nuclear repulsion energy122.332321
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/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 2316 2206 0.00 41.20 0.28 0.44
2 Σg 796 758 0.00 33.89 0.26 0.41
3 Σu 2443 2327 3179.78 0.00 0.00 0.00
4 Σu 1679 1600 99.22 0.00 0.00 0.00
5 Πg 603 575 0.00 0.40 0.75 0.86
5 Πg 603 575 0.00 0.40 0.75 0.86
6 Πu 595 567 77.36 0.00 0.00 0.00
6 Πu 595 567 77.36 0.00 0.00 0.00
7 Πu 69 66 0.58 0.00 0.00 0.00
7 Πu 69 66 0.58 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4884.3 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 4652.7 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/cc-pVDZ
B
0.07327

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/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 1.280
C3 0.000 0.000 -1.280
O4 0.000 0.000 2.442
O5 0.000 0.000 -2.442

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28041.28042.44172.4417
C21.28042.56091.16123.7221
C31.28042.56093.72211.1612
O42.44171.16123.72214.8833
O52.44173.72211.16124.8833

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/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.141      
2 C 0.009      
3 C 0.009      
4 O -0.079      
5 O -0.079      


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 -25.566 0.000 0.000
y 0.000 -25.566 0.000
z 0.000 0.000 -31.944
Traceless
 xyz
x 3.189 0.000 0.000
y 0.000 3.189 0.000
z 0.000 0.000 -6.378
Polar
3z2-r2-12.756
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 2.126 0.000 0.000
y 0.000 2.126 0.000
z 0.000 0.000 11.233


<r2> (average value of r2) Å2
<r2> 132.358
(<r2>)1/2 11.505

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at wB97X-D/cc-pVDZ
 hartrees
Energy at 0K-264.629243
Energy at 298.15K-264.628551
HF Energy-264.629243
Nuclear repulsion energy122.397678
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/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 2310 2201 0.00      
2 A1 794 756 0.00      
3 A1 712 678 74.84      
4 A1 161 153 0.44      
5 A2 606 577 0.00      
6 B1 691 658 67.66      
7 B2 2426 2311 3593.40      
8 B2 1677 1598 97.85      
9 B2 606 577 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4990.9 cm-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 4754.3 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/cc-pVDZ
B
0.07344

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.015
C2 0.000 1.274 0.012
C3 0.000 -1.274 0.012
O4 0.000 2.435 -0.015
O5 0.000 -2.435 -0.015

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27401.27402.43552.4355
C21.27402.54791.16163.7093
C31.27402.54793.70931.1616
O42.43551.16163.70934.8706
O52.43553.70931.16164.8706

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 178.815 C1 C3 O5 178.815
C2 C1 C3 179.726
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.489      
2 C -0.222      
3 C -0.222      
4 O -0.522      
5 O -0.522      


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 -25.921 0.000 0.000
y 0.000 -34.234 0.000
z 0.000 0.000 -25.921
Traceless
 xyz
x 4.156 0.000 0.000
y 0.000 -8.313 0.000
z 0.000 0.000 4.156
Polar
3z2-r28.313
x2-y28.313
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.542 0.000 0.000
y 0.000 12.674 0.000
z 0.000 0.000 2.542


<r2> (average value of r2) Å2
<r2> 132.729
(<r2>)1/2 11.521