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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-113.320790
Energy at 298.15K-113.320628
HF Energy-113.140096
Nuclear repulsion energy25.032447
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/6-31G
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' 3467 3251 9.28      
2 A' 1282 1202 58.76      
3 A' 1160 1088 201.11      

Unscaled Zero Point Vibrational Energy (zpe) 2954.4 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 2770.6 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/6-31G
ABC
25.38092 1.27826 1.21697

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.058 0.828 0.000
O2 0.058 -0.499 0.000
H3 -0.806 -0.972 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.32681.9966
O21.32680.9849
H31.99660.9849

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