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

using model chemistry: ROHF/3-21G

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 ROHF/3-21G
 hartrees
Energy at 0K-150.307597
Energy at 298.15K 
HF Energy-150.307597
Nuclear repulsion energy64.172686
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 ROHF/3-21G
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 2364 2144 0.00      
2 Σg 1019 924 0.00      
3 Σu 1501 1361 429.80      
4 Πg 552 500 0.00      
4 Πg 552 500 0.00      
5 Πu 207 188 6.36      
5 Πu 207 188 6.36      

Unscaled Zero Point Vibrational Energy (zpe) 3200.1 cm-1
Scaled (by 0.907) Zero Point Vibrational Energy (zpe) 2902.5 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 ROHF/3-21G
B
0.16997

See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/3-21G

Point Group is D∞h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.634
C2 0.000 0.000 -0.634
C3 0.000 0.000 1.931
C4 0.000 0.000 -1.931

Atom - Atom Distances (Å)
  C1 C2 C3 C4
C11.26801.29742.5655
C21.26802.56551.2974
C31.29742.56553.8629
C42.56551.29743.8629

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 ROHF/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.316      
2 C -0.316      
3 C 0.316      
4 C 0.316      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 0.000 0.000
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -22.354 0.000 0.000
y 0.000 -22.354 0.000
z 0.000 0.000 -31.596
Traceless
 xyz
x 4.621 0.000 0.000
y 0.000 4.621 0.000
z 0.000 0.000 -9.242
Polar
3z2-r2-18.484
x2-y20.000
xy0.000
xz0.000
yz0.000


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> 65.476
(<r2>)1/2 8.092