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

using model chemistry: MP2/aug-cc-pVDZ

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/aug-cc-pVDZ
 hartrees
Energy at 0K-168.241479
Energy at 298.15K-168.242348
Nuclear repulsion energy57.161876
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/aug-cc-pVDZ
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' 3770 3616 163.04      
2 A' 2218 2127 79.35      
3 A' 1250 1199 93.57      
4 A' 1054 1010 60.42      
5 A' 426 408 12.63      
6 A" 468 449 1.11      

Unscaled Zero Point Vibrational Energy (zpe) 4592.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 4404.3 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/aug-cc-pVDZ
ABC
21.91584 0.34176 0.33652

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.031 1.364 0.000
C2 0.000 0.176 0.000
O3 -0.123 -1.133 0.000
H4 0.762 -1.535 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.18822.50162.9892
C21.18821.31471.8728
O32.50161.31470.9718
H42.98921.87280.9718

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 176.156 C2 O3 H4 109.061
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability