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All results from a given calculation for HOCN (cyanic acid)

using model chemistry: MP2/SDD

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/SDD
 hartrees
Energy at 0K-167.994027
Energy at 298.15K-167.994801
Nuclear repulsion energy55.702526
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/SDD
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' 3654 3527 122.97      
2 A' 2083 2011 36.72      
3 A' 1215 1173 127.18      
4 A' 950 917 76.78      
5 A' 404 390 18.79      
6 A" 422 407 0.02      

Unscaled Zero Point Vibrational Energy (zpe) 4364.1 cm-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 4212.6 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/SDD
ABC
22.98239 0.32319 0.31871

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 -0.027 1.402 0.000
C2 0.000 0.185 0.000
O3 -0.076 -1.164 0.000
H4 0.801 -1.612 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.21662.56623.1258
C21.21661.35161.9683
O32.56621.35160.9857
H43.12581.96830.9857

picture of cyanic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 O3 175.479 C2 O3 H4 113.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability