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All results from a given calculation for CH (Methylidyne)

using model chemistry: PM3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description

State 1 (2Π1/2)

Jump to S2C1 S3C1
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.233305
HF Energy0.233305
Nuclear repulsion energy6.403643
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
B
15.28736

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.156
H2 0.000 0.000 -0.933

Atom - Atom Distances (Å)
  C1 H2
C11.0891
H21.0891

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

State 2 (2Π3/2)

Jump to S1C1 S3C1
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.233305
HF Energy0.233305
Nuclear repulsion energy6.403643
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
B
15.28736

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C∞v

Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability

State 3 (4Σ-)

Jump to S1C1 S2C1
Energy calculated at PM3
 hartrees
Energy at 0K 
Energy at 298.15K0.207990
HF Energy0.207990
Nuclear repulsion energy6.439427
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 PM3
Rotational Constants (cm-1) from geometry optimized at PM3
B
16.38840

See section I.F.4 to change rotational constant units
Geometric Data calculated at PM3

Point Group is C∞v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.150
H2 0.000 0.000 -0.902

Atom - Atom Distances (Å)
  C1 H2
C11.0518
H21.0518

picture of Methylidyne state 3 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability