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

using model chemistry: ROMP2/daug-cc-pVTZ

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/daug-cc-pVTZ
 hartrees
Energy at 0K-151.755722
Energy at 298.15K 
HF Energy-151.203386
Nuclear repulsion energy63.064042
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/daug-cc-pVTZ
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 2362 2362 0.00      
2 Σg 1428 1428 0.00      
3 Σu 3976 3976 0.00      
4 Πg 438 438 0.00      
4 Πg 438 438 0.00      
5 Πu 196 196 0.00      
5 Πu 196 196 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 4516.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4516.5 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/daug-cc-pVTZ
B
0.16407

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

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.647
C2 0.000 0.000 -0.647
C3 0.000 0.000 1.965
C4 0.000 0.000 -1.965

Atom - Atom Distances (Å)
  C1 C2 C3 C4
C11.29481.31782.6126
C21.29482.61261.3178
C31.31782.61263.9304
C42.61261.31783.9304

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/daug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.863      
2 C 0.863      
3 C -0.863      
4 C -0.863      


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> 67.489
(<r2>)1/2 8.215