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All results from a given calculation for CH (Methylidyne)

using model chemistry: PBEPBEultrafine/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C*V 2Π1/2
Energy calculated at PBEPBEultrafine/6-31G*
 hartrees
Energy at 0K-38.412550
Energy at 298.15K 
HF Energy-38.412550
Nuclear repulsion energy2.768223
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 PBEPBEultrafine/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 Σ 2704 2660 191.75 106.46 0.58 0.73

Unscaled Zero Point Vibrational Energy (zpe) 1352.2 cm-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 1329.9 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 PBEPBEultrafine/6-31G*
B
13.78263

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

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.164
H2 0.000 0.000 -0.983

Atom - Atom Distances (Å)
  C1 H2
C11.1470
H21.1470

picture of Methylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.124      
2 H 0.124      


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 -1.330 1.330
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.323 0.000 0.000
y 0.000 -5.454 0.000
z 0.000 0.000 -7.459
Traceless
 xyz
x -0.866 0.000 0.000
y 0.000 1.937 0.000
z 0.000 0.000 -1.071
Polar
3z2-r2-2.141
x2-y2-1.869
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.030 0.000 0.000
y 0.000 1.041 0.000
z 0.000 0.000 1.966


<r2> (average value of r2) Å2
<r2> 5.341
(<r2>)1/2 2.311