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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-113.598087
Energy at 298.15K-113.597939
HF Energy-113.242527
Nuclear repulsion energy26.014388
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 MP3/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 A' 3642 3441 44.40      
2 A' 1455 1374 101.40      
3 A' 1187 1121 113.79      

Unscaled Zero Point Vibrational Energy (zpe) 3141.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2968.1 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 MP3/cc-pVTZ
ABC
23.17078 1.40755 1.32694

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.788 0.000
O2 0.060 -0.484 0.000
H3 -0.838 -0.854 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.27271.8714
O21.27270.9710
H31.87140.9710

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