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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-168.232430
Energy at 298.15K-168.233435
HF Energy-167.757063
Nuclear repulsion energy58.571520
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' 3733 3517 169.92      
2 A' 2378 2240 506.67      
3 A' 1316 1240 0.37      
4 A' 778 733 266.24      
5 A' 567 534 82.11      
6 A" 618 582 0.85      

Unscaled Zero Point Vibrational Energy (zpe) 4694.6 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4423.3 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 MP2=FULL/6-31G*
ABC
29.48906 0.36080 0.35644

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 1.589 -1.144 0.000
N2 0.589 -1.021 0.000
C3 0.000 0.052 0.000
O4 -0.714 0.997 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00851.98963.1448
N21.00851.22392.4014
C31.98961.22391.1838
O43.14482.40141.1838

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 125.790 N2 C3 O4 171.669
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability