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

using model chemistry: ROMP2/6-31+G**

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 ROMP2/6-31+G**
 hartrees
Energy at 0K-151.627269
Energy at 298.15K 
HF Energy-151.162884
Nuclear repulsion energy62.828433
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 ROMP2/6-31+G**
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 2196 2196 0.00      
2 Σg 1101 1101 0.00      
3 Σu 3156 3156 0.00      
4 Πg 326 326 0.00      
4 Πg 326 326 0.00      
5 Πu 184 184 0.00      
5 Πu 184 184 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 3735.4 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3735.4 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 ROMP2/6-31+G**
B
0.16284

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.650
C2 0.000 0.000 -0.650
C3 0.000 0.000 1.973
C4 0.000 0.000 -1.973

Atom - Atom Distances (Å)
  C1 C2 C3 C4
C11.29991.32262.6225
C21.29992.62251.3226
C31.32262.62253.9451
C42.62251.32263.9451

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 ROMP2/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.514      
2 C 0.514      
3 C -0.514      
4 C -0.514      


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> 67.954
(<r2>)1/2 8.243