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All results from a given calculation for C4 (Carbon tetramer)

using model chemistry: ROMP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D*H 3Σg
Energy calculated at ROMP2/cc-pVDZ
 hartrees
Energy at 0K-151.623083
Energy at 298.15K 
HF Energy-151.166446
Nuclear repulsion energy62.241459
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/cc-pVDZ
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 2290 2290 0.00      
2 Σg 1304 1304 0.00      
3 Σu 3697 3697 0.00      
4 Πg 469 469 0.00      
4 Πg 469 469 0.00      
5 Πu 204 204 0.00      
5 Πu 204 204 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4318.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4318.3 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/cc-pVDZ
B
0.15991

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.655
C2 0.000 0.000 -0.655
C3 0.000 0.000 1.991
C4 0.000 0.000 -1.991

Atom - Atom Distances (Å)
  C1 C2 C3 C4
C11.31001.33582.6458
C21.31002.64581.3358
C31.33582.64583.9817
C42.64581.33583.9817

picture of Carbon tetramer state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C4 180.000 C2 C1 C3 180.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROMP2/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.062      
2 C 0.062      
3 C -0.062      
4 C -0.062      


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> 68.721
(<r2>)1/2 8.290