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All results from a given calculation for HNCO (Isocyanic acid)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/6-31G*
 hartrees
Energy at 0K-168.243737
Energy at 298.15K-168.244732
HF Energy-167.756775
Nuclear repulsion energy58.504650
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)/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' 3679 3529        
2 A' 2319 2225        
3 A' 1305 1252        
4 A' 811 778        
5 A' 554 531        
6 A" 598 574        

Unscaled Zero Point Vibrational Energy (zpe) 4632.8 cm-1
Scaled (by 0.9593) Zero Point Vibrational Energy (zpe) 4444.3 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)/6-31G*
ABC
27.74102 0.36048 0.35586

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.584 -1.133 0.000
N2 0.577 -1.031 0.000
C3 0.000 0.053 0.000
O4 -0.703 1.005 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.01171.97833.1300
N21.01171.22812.4049
C31.97831.22811.1833
O43.13002.40491.1833

picture of Isocyanic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 C3 123.778 N2 C3 O4 171.583
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability