return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CISD/6-311G**

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 CISD/6-311G**
 hartrees
Energy at 0K-151.617452
Energy at 298.15K-151.613743
HF Energy-151.214289
Nuclear repulsion energy63.543013
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 CISD/6-311G**
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 2223 2223 0.00      
2 Σg 970 970 0.00      
3 Σu 1641 1641 313.59      
4 Πg 373 373 0.00      
4 Πg 373 373 0.00      
5 Πu 195 195 17.22      
5 Πu 195 195 17.22      

Unscaled Zero Point Vibrational Energy (zpe) 2986.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2986.1 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 CISD/6-311G**
B
0.16661

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G**

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.643
C2 0.000 0.000 -0.643
C3 0.000 0.000 1.950
C4 0.000 0.000 -1.950

Atom - Atom Distances (Å)
  C1 C2 C3 C4
C11.28521.30752.5927
C21.28522.59271.3075
C31.30752.59273.9002
C42.59271.30753.9002

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