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All results from a given calculation for HOCN (cyanic 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-168.191790
Energy at 298.15K-168.192655
Nuclear repulsion energy57.327736
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' 3724 3509 158.08      
2 A' 2272 2141 63.63      
3 A' 1268 1195 119.53      
4 A' 1080 1018 59.98      
5 A' 428 404 16.88      
6 A" 471 444 4.07      

Unscaled Zero Point Vibrational Energy (zpe) 4621.8 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 4354.6 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=FULL/6-31G*
ABC
21.69169 0.34415 0.33877

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)
N1 0.110 1.354 0.000
C2 0.000 0.177 0.000
O3 -0.182 -1.121 0.000
H4 0.685 -1.570 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.18242.49282.9804
C21.18241.31111.8768
O32.49281.31110.9767
H42.98041.87680.9767

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 177.364 C2 O3 H4 109.373
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability