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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-168.226797
Energy at 298.15K-168.227821
HF Energy-167.763784
Nuclear repulsion energy58.983595
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' 3801 3563 146.63      
2 A' 2386 2237 728.87      
3 A' 1363 1278 0.35      
4 A' 811 761 254.09      
5 A' 561 526 102.38      
6 A" 624 585 5.16      

Unscaled Zero Point Vibrational Energy (zpe) 4773.2 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 4475.3 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 CCD/6-31G**
ABC
28.24117 0.36624 0.36156

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 1.414 -1.312 0.000
N2 0.435 -1.090 0.000
C3 0.000 0.049 0.000
O4 -0.558 1.081 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00371.96273.1002
N21.00371.21932.3866
C31.96271.21931.1724
O43.10022.38661.1724

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 123.698 N2 C3 O4 172.514
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability