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

using model chemistry: ROMP2/6-31G*

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 ROMP2/6-31G*
 hartrees
Energy at 0K-151.614527
Energy at 298.15K 
HF Energy-151.154680
Nuclear repulsion energy62.841987
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 ROMP2/6-31G*
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 2194 2194 0.00      
2 Σg 1082 1082 0.00      
3 Σu 3081 3081 0.00      
4 Πg 391 391 0.00      
4 Πg 391 391 0.00      
5 Πu 199 199 0.00      
5 Πu 199 199 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3768.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3768.2 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 ROMP2/6-31G*
B
0.16293

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROMP2/6-31G*

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.649
C2 0.000 0.000 -0.649
C3 0.000 0.000 1.972
C4 0.000 0.000 -1.972

Atom - Atom Distances (Å)
  C1 C2 C3 C4
C11.29811.32322.6213
C21.29812.62131.3232
C31.32322.62133.9445
C42.62131.32323.9445

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 ROMP2/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.081      
2 C -0.081      
3 C 0.081      
4 C 0.081      


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> 67.370
(<r2>)1/2 8.208