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

using model chemistry: TPSSh/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at TPSSh/6-31G(2df,p)
 hartrees
Energy at 0K-168.697920
Energy at 298.15K-168.698963
HF Energy-168.697920
Nuclear repulsion energy59.026136
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 TPSSh/6-31G(2df,p)
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' 3671 3543 124.41      
2 A' 2337 2255 559.04      
3 A' 1323 1276 0.44      
4 A' 821 792 200.25      
5 A' 573 553 74.97      
6 A" 638 616 2.47      

Unscaled Zero Point Vibrational Energy (zpe) 4681.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 4517.5 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 TPSSh/6-31G(2df,p)
ABC
27.79125 0.36709 0.36230

See section I.F.4 to change rotational constant units
Geometric Data calculated at TPSSh/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.792 -0.772 0.000
N2 0.789 -0.857 0.000
C3 0.000 0.069 0.000
O4 -0.914 0.794 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00611.97933.1269
N21.00611.21622.3722
C31.97931.21621.1672
O43.12692.37221.1672

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 125.647 N2 C3 O4 168.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability