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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-113.757029
Energy at 298.15K 
HF Energy-113.350321
Nuclear repulsion energy36.115564
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 MP4=FULL/6-31G*
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 1125 1082        
2 Σu 1994 1918        
3 Πu 190 182        
3 Πu 190 182        

Unscaled Zero Point Vibrational Energy (zpe) 1749.2 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1682.0 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 MP4=FULL/6-31G*
B
0.40410

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/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 1.318
C3 0.000 0.000 -1.318

Atom - Atom Distances (Å)
  C1 C2 C3
C11.31841.3184
C21.31842.6368
C31.31842.6368

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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-113.757029
Energy at 298.15K 
HF Energy-113.350398
Nuclear repulsion energy36.125099
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 MP4=FULL/6-31G*
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 1125 1082        
2 A1 189 182        
3 B2 1994 1918        

Unscaled Zero Point Vibrational Energy (zpe) 1654.4 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1590.8 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 MP4=FULL/6-31G*
B
0.40413

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 1.318 -0.000
C3 0.000 -1.318 -0.000

Atom - Atom Distances (Å)
  C1 C2 C3
C11.31841.3184
C21.31842.6367
C31.31842.6367

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 179.939
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability