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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-167.988145
Energy at 298.15K-167.989000
HF Energy-167.663075
Nuclear repulsion energy58.199851
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' 3821 3666 248.07      
2 A' 2296 2203 674.45      
3 A' 1300 1247 16.48      
4 A' 601 577 367.20      
5 A' 540 518 83.00      
6 A" 534 512 0.18      

Unscaled Zero Point Vibrational Energy (zpe) 4545.6 cm-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 4361.5 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 CCD/6-31G
ABC
48.42885 0.35302 0.35047

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 1.723 -1.115 0.000
N2 0.743 -0.906 0.000
C3 0.000 0.054 0.000
O4 -0.866 0.891 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00222.08263.2756
N21.00221.21392.4120
C32.08261.21391.2043
O43.27562.41201.2043

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 139.827 N2 C3 O4 171.790
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability