return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: wB97X-D/6-31G*

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/6-31G*
 hartrees
Energy at 0K-264.620213
Energy at 298.15K-264.619056
HF Energy-264.620213
Nuclear repulsion energy122.404679
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/6-31G*
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 2326 2206 0.00 41.06 0.28 0.44
2 Σg 798 757 0.00 34.96 0.26 0.42
3 Σu 2448 2322 3148.96 0.00 0.00 0.00
4 Σu 1685 1598 81.02 0.00 0.00 0.00
5 Πg 594 563 0.00 0.16 0.75 0.86
5 Πg 594 563 0.00 0.16 0.75 0.86
6 Πu 605 574 85.62 0.00 0.00 0.00
6 Πu 605 574 85.62 0.00 0.00 0.00
7 Πu 115 109 0.01 0.00 0.00 0.00
7 Πu 115 109 0.01 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4941.4 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 4686.9 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/6-31G*
B
0.07345

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

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 1.276
C3 0.000 0.000 -1.276
O4 0.000 0.000 2.440
O5 0.000 0.000 -2.440

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27591.27592.43992.4399
C21.27592.55181.16403.7158
C31.27592.55183.71581.1640
O42.43991.16403.71584.8798
O52.43993.71581.16404.8798

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/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.372      
2 C 0.182      
3 C 0.182      
4 O -0.368      
5 O -0.368      


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 -25.271 0.000 0.000
y 0.000 -25.271 0.000
z 0.000 0.000 -32.939
Traceless
 xyz
x 3.834 0.000 0.000
y 0.000 3.834 0.000
z 0.000 0.000 -7.668
Polar
3z2-r2-15.336
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 1.994 0.000 0.000
y 0.000 1.994 0.000
z 0.000 0.000 11.349


<r2> (average value of r2) Å2
<r2> 132.163
(<r2>)1/2 11.496

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at wB97X-D/6-31G*
 hartrees
Energy at 0K-264.620199
Energy at 298.15K-264.619290
HF Energy-264.620199
Nuclear repulsion energy 
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/6-31G*
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 2325 2206 0.00      
2 A1 797 756 0.00      
3 A1 603 572 85.35      
4 A1 112 106 0.01      
5 A2 593 562 0.00      
6 B1 602 571 84.99      
7 B2 2446 2320 3149.91      
8 B2 1684 1598 78.51      
9 B2 593 562 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4877.3 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 4626.1 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 wB97X-D/6-31G*
B
0.07346

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.023
C2 0.000 1.277 0.016
C3 0.000 -1.277 0.016
O4 0.000 2.440 -0.021
O5 0.000 -2.440 -0.021

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27671.27672.44022.4402
C21.27672.55331.16373.7167
C31.27672.55333.71671.1637
O42.44021.16373.71674.8797
O52.44023.71671.16374.8797

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 178.493 C1 C3 O5 178.493
C2 C1 C3 179.410
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.372      
2 C 0.182      
3 C 0.182      
4 O -0.368      
5 O -0.368      


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 -0.001 0.001
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.270 0.000 0.000
y 0.000 -32.939 0.000
z 0.000 0.000 -25.270
Traceless
 xyz
x 3.834 0.000 0.000
y 0.000 -7.669 0.000
z 0.000 0.000 3.834
Polar
3z2-r27.669
x2-y27.669
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.995 0.000 0.000
y 0.000 11.348 0.000
z 0.000 0.000 1.995


<r2> (average value of r2) Å2
<r2> 132.157
(<r2>)1/2 11.496