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

using model chemistry: CCD/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 CCD/6-31G*
 hartrees
Energy at 0K-168.217152
Energy at 298.15K-168.218168
HF Energy-167.759013
Nuclear repulsion energy58.944082
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 CCD/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' 3726 3527 149.66      
2 A' 2385 2258 727.15      
3 A' 1364 1291 0.57      
4 A' 796 753 264.56      
5 A' 564 534 109.48      
6 A" 625 592 4.51      

Unscaled Zero Point Vibrational Energy (zpe) 4730.0 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 4477.0 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 CCD/6-31G*
ABC
28.66711 0.36576 0.36116

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.445 -1.296 0.000
N2 0.460 -1.079 0.000
C3 0.000 0.050 0.000
O4 -0.583 1.068 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00891.97503.1149
N21.00891.21872.3866
C31.97501.21871.1731
O43.11492.38661.1731

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 124.630 N2 C3 O4 172.369
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability