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All results from a given calculation for CH (Methylidyne)

using model chemistry: CISD/cc-pVTZ

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 CISD/cc-pVTZ
 hartrees
Energy at 0K-38.403986
Energy at 298.15K 
HF Energy-38.281355
Nuclear repulsion energy2.835794
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/cc-pVTZ
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 2873 2672 145.59      

Unscaled Zero Point Vibrational Energy (zpe) 1436.6 cm-1
Scaled (by 0.9298) Zero Point Vibrational Energy (zpe) 1335.8 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/cc-pVTZ
B
14.46370

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/cc-pVTZ

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.160
H2 0.000 0.000 -0.960

Atom - Atom Distances (Å)
  C1 H2
C11.1196
H21.1196

picture of Methylidyne state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability