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

using model chemistry: MP2/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 1Σg
Energy calculated at MP2/6-31+G**
 hartrees
Energy at 0K-264.020573
Energy at 298.15K-264.019429
HF Energy-263.276832
Nuclear repulsion energy121.123779
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 MP2/6-31+G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Σg 2224 2092 0.00 139.50 0.40 0.57
2 Σg 773 727 0.00 83.62 0.24 0.39
3 Σu 2457 2311 2866.45 0.00 0.00 0.00
4 Σu 1599 1504 116.91 0.00 0.00 0.00
5 Πg 567 534 0.00 0.29 0.75 0.86
5 Πg 567 534 0.00 0.29 0.75 0.86
6 Πu 583 548 48.17 0.00 0.00 0.00
6 Πu 583 548 48.17 0.00 0.00 0.00
7 Πu 135 127 0.01 0.00 0.00 0.00
7 Πu 135 127 0.01 0.00 0.00 0.00

Unscaled Zero Point Vibrational Energy (zpe) 4811.4 cm-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 4525.6 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 MP2/6-31+G**
B
0.07212

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31+G**

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 1.281
C3 0.000 0.000 -1.281
O4 0.000 0.000 2.465
O5 0.000 0.000 -2.465

Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5
C11.28081.28082.46502.4650
C21.28082.56151.18433.7458
C31.28082.56153.74581.1843
O42.46501.18433.74584.9300
O52.46503.74581.18434.9300

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

Electronic state

Charges, Dipole, Quadrupole and Polarizability