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

using model chemistry: CID/STO-3G

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 CID/STO-3G
 hartrees
Energy at 0K-149.456706
Energy at 298.15K-149.452791
HF Energy-149.242523
Nuclear repulsion energy62.265529
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 CID/STO-3G
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 2141 2141 0.00      
2 Σg 994 994 0.00      
3 Σu 1579 1579 521.60      
4 Πg 397 397 0.00      
4 Πg 397 397 0.00      
5 Πu 166 166 12.69      
5 Πu 166 166 12.69      

Unscaled Zero Point Vibrational Energy (zpe) 2918.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2918.9 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 CID/STO-3G
B
0.16006

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/STO-3G

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 1.991
C4 0.000 0.000 -1.991

Atom - Atom Distances (Å)
  C1 C2 C3 C4
C11.30071.34102.6417
C21.30072.64171.3410
C31.34102.64173.9826
C42.64171.34103.9826

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