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All results from a given calculation for C3 (carbon trimer)

using model chemistry: QCISD(T)/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 QCISD(T)/6-31+G**
 hartrees
Energy at 0K-113.747508
Energy at 298.15K-113.742945
HF Energy-113.359108
Nuclear repulsion energy36.390791
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 QCISD(T)/6-31+G**
Rotational Constants (cm-1) from geometry optimized at QCISD(T)/6-31+G**
ABC
93.18296 0.41445 0.41261

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.100
C2 0.000 1.302 -0.050
C3 0.000 -1.302 -0.050

Atom - Atom Distances (Å)
  C1 C2 C3
C11.31051.3105
C21.31052.6037
C31.31052.6037

picture of carbon trimer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 C3 166.822
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability