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

using model chemistry: BLYP/aug-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 BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-264.728863
Energy at 298.15K 
HF Energy-264.728863
Nuclear repulsion energy120.847060
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 BLYP/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 2157 2153 0.00 72.54 0.46 0.63
2 Σg 752 751 0.00 45.08 0.18 0.30
3 Σu 2337 2333 2375.09 0.00 0.00 0.00
4 Σu 1561 1558 128.42 0.00 0.00 0.00
5 Πg 538 537 0.00 1.05 0.75 0.86
5 Πg 538 537 0.00 1.05 0.75 0.86
6 Πu 474 473 31.44 0.00 0.00 0.00
6 Πu 474 473 31.44 0.00 0.00 0.00
7 Πu 12i 12i 0.03 0.00 0.00 0.00
7 Πu 12i 12i 0.03 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4403.3 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 4394.9 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 BLYP/aug-cc-pVDZ
B
0.07167

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/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 1.289
C3 0.000 0.000 -1.289
O4 0.000 0.000 2.471
O5 0.000 0.000 -2.471

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28901.28902.47112.4711
C21.28902.57801.18203.7601
C31.28902.57803.76011.1820
O42.47111.18203.76014.9421
O52.47113.76011.18204.9421

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 BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.251      
2 C 0.166      
3 C 0.166      
4 O -0.292      
5 O -0.292      


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 -26.212 0.000 0.000
y 0.000 -26.212 0.000
z 0.000 0.000 -34.262
Traceless
 xyz
x 4.025 0.000 0.000
y 0.000 4.025 0.000
z 0.000 0.000 -8.049
Polar
3z2-r2-16.099
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 3.666 0.000 0.000
y 0.000 3.666 0.000
z 0.000 0.000 13.210


<r2> (average value of r2) Å2
<r2> 135.684
(<r2>)1/2 11.648

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at BLYP/aug-cc-pVDZ
 hartrees
Energy at 0K-264.728864
Energy at 298.15K-264.727536
Nuclear repulsion energy120.853835
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 BLYP/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 2157 2153 0.39      
2 A1 753 751 0.03      
3 A1 476 475 31.45      
4 A1 17 17 0.03      
5 A2 538 537 0.00      
6 B1 475 474 31.44      
7 B2 2337 2333 2373.29      
8 B2 1561 1558 128.14      
9 B2 538 537 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 4425.4 cm-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 4417.0 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 BLYP/aug-cc-pVDZ
ABC
735.51324 0.07170 0.07170

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.035
C2 0.000 1.289 0.003
C3 0.000 -1.289 0.003
O4 0.000 2.471 -0.016
O5 0.000 -2.471 -0.016

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28901.28902.47102.4710
C21.28902.57721.18213.7591
C31.28902.57723.75911.1821
O42.47101.18213.75914.9410
O52.47103.75911.18214.9410

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 179.510 C1 C3 O5 179.510
C2 C1 C3 177.176
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/aug-cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.276      
2 C 0.154      
3 C 0.154      
4 O -0.292      
5 O -0.292      


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 -0.005 0.005
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -26.212 0.000 0.000
y 0.000 -34.258 0.000
z 0.000 0.000 -26.215
Traceless
 xyz
x 4.025 0.000 0.000
y 0.000 -8.045 0.000
z 0.000 0.000 4.020
Polar
3z2-r28.039
x2-y28.046
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.666 0.000 0.000
y 0.000 13.206 0.000
z 0.000 0.000 3.669


<r2> (average value of r2) Å2
<r2> 135.639
(<r2>)1/2 11.646