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 C3 (carbon trimer)

using model chemistry: ROHF/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 2 yes C2V 1A1

Conformer 1 (D*H)

Jump to S1C2
Vibrational Frequencies calculated at ROHF/6-31G**
Rotational Constants (cm-1) from geometry optimized at ROHF/6-31G**
See section I.F.4 to change rotational constant units
Geometric Data calculated at ROHF/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C2V)

Jump to S1C1
Energy calculated at ROHF/6-31G**
 hartrees
Energy at 0K-113.355101
Energy at 298.15K 
HF Energy-113.355101
Nuclear repulsion energy37.281028
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/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 1367 1168 0.00      
2 A1 153 131 2.13      
3 B2 2312 1976 1346.31      

Unscaled Zero Point Vibrational Energy (zpe) 1916.0 cm-1
Scaled (by 0.8546) Zero Point Vibrational Energy (zpe) 1637.4 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 ROHF/6-31G**
B
0.43040

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

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.000
C2 0.000 1.277 -0.000
C3 0.000 -1.277 -0.000

Atom - Atom Distances (Å)
  C1 C2 C3
C11.27751.2775
C21.27752.5550
C31.27752.5550

picture of carbon trimer state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C2 C1 C3 179.972
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at ROHF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.317      
2 C 0.158      
3 C 0.158      


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 -16.197 0.000 0.000
y 0.000 -21.560 0.002
z 0.000 0.002 -16.197
Traceless
 xyz
x 2.681 0.000 0.000
y 0.000 -5.363 0.002
z 0.000 0.002 2.681
Polar
3z2-r25.363
x2-y25.363
xy0.000
xz0.000
yz0.002


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> 30.817
(<r2>)1/2 5.551