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

using model chemistry: MP2/TZVP

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/TZVP
 hartrees
Energy at 0K-168.318781
Energy at 298.15K-168.319784
HF Energy-167.819330
Nuclear repulsion energy58.981072
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/TZVP
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' 3735 3541 173.80      
2 A' 2354 2231 633.32      
3 A' 1313 1245 0.20      
4 A' 738 699 213.38      
5 A' 562 533 122.59      
6 A" 627 594 1.04      

Unscaled Zero Point Vibrational Energy (zpe) 4664.3 cm-1
Scaled (by 0.9479) Zero Point Vibrational Energy (zpe) 4421.3 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/TZVP
ABC
29.12034 0.36605 0.36151

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.517 -1.211 0.000
N2 0.526 -1.047 0.000
C3 0.000 0.052 0.000
O4 -0.650 1.028 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00451.97393.1160
N21.00451.21822.3851
C31.97391.21821.1728
O43.11602.38511.1728

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 124.983 N2 C3 O4 171.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability