return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH (Methylidyne)

using model chemistry: MP2=FULL/6-311+G(3df,2p)

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 MP2=FULL/6-311+G(3df,2p)
 hartrees
Energy at 0K-38.400148
Energy at 298.15K 
HF Energy-38.280804
Nuclear repulsion energy2.857633
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 MP2=FULL/6-311+G(3df,2p)
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 2968 2798 112.79 124.65 0.42 0.59

Unscaled Zero Point Vibrational Energy (zpe) 1484.1 cm-1
Scaled (by 0.9427) Zero Point Vibrational Energy (zpe) 1399.0 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 MP2=FULL/6-311+G(3df,2p)
B
14.68733

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311+G(3df,2p)

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.159
H2 0.000 0.000 -0.952

Atom - Atom Distances (Å)
  C1 H2
C11.1111
H21.1111

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