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

using model chemistry: ROMP2/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2V 1A1

Conformer 1 (D*H)

Jump to S1C2
Vibrational Frequencies calculated at ROMP2/TZVP
Rotational Constants (cm-1) from geometry optimized at ROMP2/TZVP
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at ROMP2/TZVP
 hartrees
Energy at 0K-113.735669
Energy at 298.15K 
HF Energy-113.386860
Nuclear repulsion energy36.776135
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 ROMP2/TZVP
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 1221 1221        
2 A1 141 141        
3 B2 2163 2163        

Unscaled Zero Point Vibrational Energy (zpe) 1762.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1762.2 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 ROMP2/TZVP
ABC
239.25182 0.42058 0.41985

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/TZVP

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.063
C2 0.000 1.292 -0.031
C3 0.000 -1.292 -0.031

Atom - Atom Distances (Å)
  C1 C2 C3
C11.29571.2957
C21.29572.5846
C31.29572.5846

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 171.693
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.238      
2 C 0.119      
3 C 0.119      


Electric dipole moments


Electric Quadrupole moment
Quadrupole components in D Å


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 0.000 0.000 0.000
y 0.000 0.000 0.000
z 0.000 0.000 0.000


<r2> (average value of r2) Å2
<r2> 31.729
(<r2>)1/2 5.633