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

using model chemistry: HF/6-311+G(3df,2p)

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/6-311+G(3df,2p)
 hartrees
Energy at 0K-263.376603
Energy at 298.15K 
HF Energy-263.376603
Nuclear repulsion energy124.836742
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/6-311+G(3df,2p)
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 2458 2233 0.00 62.49 0.56 0.71
2 Σg 833 757 0.00 38.63 0.15 0.25
3 Σu 2429 2207 5888.42 0.00 0.00 0.00
4 Σu 1800 1635 40.79 0.00 0.00 0.00
5 Πg 685 623 0.00 0.99 0.75 0.86
5 Πg 685 623 0.00 0.99 0.75 0.86
6 Πu 657 597 98.59 0.00 0.00 0.00
6 Πu 657 597 98.59 0.00 0.00 0.00
7 Πu 91i 83i 0.99 0.00 0.00 0.00
7 Πu 91i 83i 0.99 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 5010.8 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4552.8 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/6-311+G(3df,2p)
B
0.07605

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

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 2.394
O5 0.000 0.000 -2.394

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.26431.26432.39372.3937
C21.26432.52871.12933.6580
C31.26432.52873.65801.1293
O42.39371.12933.65804.7874
O52.39373.65801.12934.7874

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/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.492      
2 C 0.577      
3 C 0.577      
4 O -0.822      
5 O -0.822      


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 -26.113 0.000 0.000
y 0.000 -26.113 0.000
z 0.000 0.000 -34.564
Traceless
 xyz
x 4.226 0.000 0.000
y 0.000 4.226 0.000
z 0.000 0.000 -8.452
Polar
3z2-r2-16.904
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 3.457 0.000 0.000
y 0.000 3.457 0.000
z 0.000 0.000 11.531


<r2> (average value of r2) Å2
<r2> 128.927
(<r2>)1/2 11.355

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at HF/6-311+G(3df,2p)
 hartrees
Energy at 0K-263.378139
Energy at 298.15K-263.377451
Nuclear repulsion energy125.953577
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/6-311+G(3df,2p)
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 2438 2215 180.69      
2 A1 950 863 27.13      
3 A1 684 621 73.52      
4 A1 105 95 0.09      
5 A2 681 619 0.00      
6 B1 671 610 89.56      
7 B2 2377 2160 4647.07      
8 B2 1710 1554 3.39      
9 B2 675 613 15.96      

Unscaled Zero Point Vibrational Energy (zpe) 5145.2 cm-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 4675.0 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/6-311+G(3df,2p)
ABC
2.99000 0.08446 0.08214

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-311+G(3df,2p)

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.533
C2 0.000 1.196 0.075
C3 0.000 -1.196 0.075
O4 0.000 2.273 -0.256
O5 0.000 -2.273 -0.256

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28061.28062.40582.4058
C21.28062.39201.12663.4846
C31.28062.39203.48461.1266
O42.40581.12663.48464.5457
O52.40583.48461.12664.5457

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 176.153 C1 C3 O5 176.153
C2 C1 C3 138.122
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.322      
2 C 0.930      
3 C 0.930      
4 O -0.769      
5 O -0.769      


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 -0.298 0.298
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.321 0.000 0.000
y 0.000 -33.242 0.000
z 0.000 0.000 -27.184
Traceless
 xyz
x 3.892 0.000 0.000
y 0.000 -6.489 0.000
z 0.000 0.000 2.598
Polar
3z2-r25.195
x2-y26.921
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.553 0.000 0.000
y 0.000 10.365 0.000
z 0.000 0.000 4.039


<r2> (average value of r2) Å2
<r2> 128.927
(<r2>)1/2 11.355