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

using model chemistry: CCSD(T)=FULL/cc-pVQZ

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 CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-113.943707
Energy at 298.15K 
HF Energy-113.395176
Nuclear repulsion energy36.784738
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 CCSD(T)=FULL/cc-pVQZ
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 1213 1171        
2 Σu 2115 2042        
3 Πu 90 87        
3 Πu 90 87        

Unscaled Zero Point Vibrational Energy (zpe) 1754.0 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 1693.6 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 CCSD(T)=FULL/cc-pVQZ
B
0.41922

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

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 1.294
C3 0.000 0.000 -1.294

Atom - Atom Distances (Å)
  C1 C2 C3
C11.29441.2944
C21.29442.5888
C31.29442.5888

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 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at CCSD(T)=FULL/cc-pVQZ
 hartrees
Energy at 0K-113.943707
Energy at 298.15K 
HF Energy-113.395236
Nuclear repulsion energy36.797819
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 CCSD(T)=FULL/cc-pVQZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1213 1171        
2 A1 87 84        
3 B2 2116 2043        

Unscaled Zero Point Vibrational Energy (zpe) 1707.9 cm-1
Scaled (by 0.9656) Zero Point Vibrational Energy (zpe) 1649.1 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 CCSD(T)=FULL/cc-pVQZ
B
0.41932

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/cc-pVQZ

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.000
C2 0.000 1.294 0.000
C3 0.000 -1.294 0.000

Atom - Atom Distances (Å)
  C1 C2 C3
C11.29431.2943
C21.29432.5885
C31.29432.5885

picture of carbon trimer state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 C3 179.988
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability