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

using model chemistry: mPW1PW91/aug-cc-pVDZ

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 mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-264.684332
Energy at 298.15K 
HF Energy-264.684332
Nuclear repulsion energy122.357908
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 mPW1PW91/aug-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 2292 2197 0.00 66.27 0.49 0.66
2 Σg 789 756 0.00 42.98 0.17 0.29
3 Σu 2431 2330 3207.61 0.00 0.00 0.00
4 Σu 1661 1592 113.07 0.00 0.00 0.00
5 Πg 587 563 0.00 0.90 0.75 0.86
5 Πg 587 563 0.00 0.90 0.75 0.86
6 Πu 537 514 44.83 0.00 0.00 0.00
6 Πu 537 514 44.83 0.00 0.00 0.00
7 Πu 48i 46i 0.13 0.00 0.00 0.00
7 Πu 48i 46i 0.13 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4662.6 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 4468.2 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 mPW1PW91/aug-cc-pVDZ
B
0.07334

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-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 1.279
C3 0.000 0.000 -1.279
O4 0.000 0.000 2.441
O5 0.000 0.000 -2.441

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.27881.27882.44102.4410
C21.27882.55761.16223.7198
C31.27882.55763.71981.1622
O42.44101.16223.71984.8821
O52.44103.71981.16224.8821

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 mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.571      
2 C 0.111      
3 C 0.111      
4 O -0.397      
5 O -0.397      


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 -25.906 0.000 0.000
y 0.000 -25.906 0.000
z 0.000 0.000 -33.653
Traceless
 xyz
x 3.873 0.000 0.000
y 0.000 3.873 0.000
z 0.000 0.000 -7.746
Polar
3z2-r2-15.493
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 3.545 0.000 0.000
y 0.000 3.545 0.000
z 0.000 0.000 12.581


<r2> (average value of r2) Å2
<r2> 132.755
(<r2>)1/2 11.522

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at mPW1PW91/aug-cc-pVDZ
 hartrees
Energy at 0K-264.684364
Energy at 298.15K-264.683300
Nuclear repulsion energy122.451303
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 mPW1PW91/aug-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 2290 2195 10.44      
2 A1 803 769 1.18      
3 A1 553 530 44.59      
4 A1 52 50 0.03      
5 A2 588 563 0.00      
6 B1 545 522 44.91      
7 B2 2420 2319 3157.13      
8 B2 1655 1586 100.52      
9 B2 588 564 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 4746.5 cm-1
Scaled (by 0.9583) Zero Point Vibrational Energy (zpe) 4548.6 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 mPW1PW91/aug-cc-pVDZ
ABC
30.96837 0.07404 0.07386

See section I.F.4 to change rotational constant units
Geometric Data calculated at mPW1PW91/aug-cc-pVDZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.168
C2 0.000 1.272 0.021
C3 0.000 -1.272 0.021
O4 0.000 2.430 -0.078
O5 0.000 -2.430 -0.078

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28051.28052.44222.4422
C21.28052.54401.16203.7031
C31.28052.54403.70311.1620
O42.44221.16203.70314.8595
O52.44223.70311.16204.8595

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 178.271 C1 C3 O5 178.271
C2 C1 C3 166.785
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.778      
2 C 0.007      
3 C 0.007      
4 O -0.396      
5 O -0.396      


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 -0.028 0.028
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -25.922 0.000 0.000
y 0.000 -33.528 0.000
z 0.000 0.000 -25.989
Traceless
 xyz
x 3.837 0.000 0.000
y 0.000 -7.573 0.000
z 0.000 0.000 3.736
Polar
3z2-r27.471
x2-y27.607
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.561 0.000 0.000
y 0.000 12.463 0.000
z 0.000 0.000 3.618


<r2> (average value of r2) Å2
<r2> 131.936
(<r2>)1/2 11.486