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All results from a given calculation for COH (Hydroxymethylidyne)

using model chemistry: QCISD(T)=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at QCISD(T)=FULL/6-31+G**
 hartrees
Energy at 0K-113.512570
Energy at 298.15K-113.512412
HF Energy-113.203874
Nuclear repulsion energy25.623648
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 QCISD(T)=FULL/6-31+G**
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' 3507 3507        
2 A' 1376 1376        
3 A' 1139 1139        

Unscaled Zero Point Vibrational Energy (zpe) 3010.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3010.8 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 QCISD(T)=FULL/6-31+G**
ABC
23.14001 1.36083 1.28525

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.060 0.802 0.000
O2 0.060 -0.491 0.000
H3 -0.840 -0.883 0.000

Atom - Atom Distances (Å)
  C1 O2 H3
C11.29271.9102
O21.29270.9816
H31.91020.9816

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