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

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-168.242279
Energy at 298.15K-168.243292
HF Energy-167.761811
Nuclear repulsion energy58.604784
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 MP2=FULL/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' 3793 3544 160.74      
2 A' 2376 2220 506.75      
3 A' 1315 1229 0.19      
4 A' 794 742 252.38      
5 A' 564 527 78.09      
6 A" 617 577 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 4729.7 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 4419.4 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 MP2=FULL/6-31G**
ABC
28.80079 0.36131 0.35683

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.598 -1.111 0.000
N2 0.599 -1.016 0.000
C3 0.000 0.053 0.000
O4 -0.724 0.988 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00401.97663.1300
N21.00401.22482.4014
C31.97661.22481.1831
O43.13002.40141.1831

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 124.662 N2 C3 O4 171.552
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability