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

using model chemistry: B97D3/6-31G*

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 B97D3/6-31G*
 hartrees
Energy at 0K-264.565567
Energy at 298.15K-264.564293
HF Energy-264.565567
Nuclear repulsion energy121.255939
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 B97D3/6-31G*
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 2214 2170 0.00 42.44 0.28 0.44
2 Σg 768 753 0.00 34.22 0.26 0.42
3 Σu 2388 2342 2085.22 0.00 0.00 0.00
4 Σu 1599 1568 91.92 0.00 0.00 0.00
5 Πg 554 543 0.00 0.22 0.75 0.86
5 Πg 554 543 0.00 0.22 0.75 0.86
6 Πu 546 535 53.62 0.00 0.00 0.00
6 Πu 546 535 53.62 0.00 0.00 0.00
7 Πu 121 119 0.06 0.00 0.00 0.00
7 Πu 121 119 0.06 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4704.6 cm-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 4612.4 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 B97D3/6-31G*
B
0.07220

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

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 1.283
C3 0.000 0.000 -1.283
O4 0.000 0.000 2.463
O5 0.000 0.000 -2.463

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28291.28292.46262.4626
C21.28292.56591.17963.7455
C31.28292.56593.74551.1796
O42.46261.17963.74554.9252
O52.46263.74551.17964.9252

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 B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.481      
2 C 0.103      
3 C 0.103      
4 O -0.344      
5 O -0.344      


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 -25.183 0.000 0.000
y 0.000 -25.183 0.000
z 0.000 0.000 -32.421
Traceless
 xyz
x 3.619 0.000 0.000
y 0.000 3.619 0.000
z 0.000 0.000 -7.238
Polar
3z2-r2-14.476
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 2.027 0.000 0.000
y 0.000 2.027 0.000
z 0.000 0.000 11.533


<r2> (average value of r2) Å2
<r2> 134.016
(<r2>)1/2 11.577

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at B97D3/6-31G*
 hartrees
Energy at 0K-264.559218
Energy at 298.15K 
HF Energy-264.559218
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 B97D3/6-31G*
Rotational Constants (cm-1) from geometry optimized at B97D3/6-31G*
B
0.07220

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-31G*

Point Group is Cs

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.441      
2 C 0.095      
3 C 0.104      
4 O -0.320      
5 O -0.320      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -0.020 0.006 0.000 0.021
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -31.720 0.530 0.000
y 0.530 -25.000 0.000
z 0.000 0.000 -24.969
Traceless
 xyz
x -6.736 0.530 0.000
y 0.530 3.345 0.000
z 0.000 0.000 3.391
Polar
3z2-r26.781
x2-y2-6.720
xy0.530
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.027 0.000 0.000
y 0.000 2.027 0.000
z 0.000 0.000 11.533


<r2> (average value of r2) Å2
<r2> 129.122
(<r2>)1/2 11.363