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All results from a given calculation for CH (Methylidyne)

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-31G**
 hartrees
Energy at 0K-38.427184
Energy at 298.15K 
HF Energy-38.427184
Nuclear repulsion energy2.804260
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 HSEh1PBE/6-31G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 Σ 2820 2691 177.18 113.65 0.49 0.66

Unscaled Zero Point Vibrational Energy (zpe) 1409.8 cm-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 1345.4 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 HSEh1PBE/6-31G**
B
14.14382

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.162
H2 0.000 0.000 -0.970

Atom - Atom Distances (Å)
  C1 H2
C11.1322
H21.1322

picture of Methylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.098      
2 H 0.098      


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 -1.415 1.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -7.293 0.000 0.000
y 0.000 -5.423 0.000
z 0.000 0.000 -7.463
Traceless
 xyz
x -0.850 0.000 0.000
y 0.000 1.955 0.000
z 0.000 0.000 -1.105
Polar
3z2-r2-2.210
x2-y2-1.870
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.060 0.000 0.000
y 0.000 1.080 0.000
z 0.000 0.000 1.910


<r2> (average value of r2) Å2
<r2> 5.300
(<r2>)1/2 2.302