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

using model chemistry: CCSD(T)/cc-pVTZ

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)/cc-pVTZ
 hartrees
Energy at 0K-113.832968
Energy at 298.15K 
HF Energy-113.387772
Nuclear repulsion energy36.567220
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)/cc-pVTZ
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 1196 1166        
2 Σu 2097 2044        
3 Πu 76 74        
3 Πu 76 74        

Unscaled Zero Point Vibrational Energy (zpe) 1722.1 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1678.7 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)/cc-pVTZ
B
0.41428

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

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 1.302
C3 0.000 0.000 -1.302

Atom - Atom Distances (Å)
  C1 C2 C3
C11.30211.3021
C21.30212.6042
C31.30212.6042

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)/cc-pVTZ
 hartrees
Energy at 0K-113.832968
Energy at 298.15K 
HF Energy-113.387826
Nuclear repulsion energy36.576634
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)/cc-pVTZ
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 1196 1166        
2 A1 75 73        
3 B2 2097 2044        

Unscaled Zero Point Vibrational Energy (zpe) 1684.1 cm-1
Scaled (by 0.9748) Zero Point Vibrational Energy (zpe) 1641.7 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)/cc-pVTZ
B
0.41429

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

Point Group is C2v

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

Atom - Atom Distances (Å)
  C1 C2 C3
C11.30211.3021
C21.30212.6042
C31.30212.6042

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 179.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability