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

using model chemistry: MP2/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/cc-pVDZ
 hartrees
Energy at 0K-168.207143
Energy at 298.15K-168.208008
Nuclear repulsion energy57.247152
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/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' 3801 3621 163.92      
2 A' 2247 2141 65.48      
3 A' 1268 1207 94.16      
4 A' 1070 1020 57.52      
5 A' 423 403 13.78      
6 A" 465 443 2.46      

Unscaled Zero Point Vibrational Energy (zpe) 4637.3 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 4417.0 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/cc-pVDZ
ABC
21.28836 0.34314 0.33770

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.119 1.356 0.000
C2 0.000 0.175 0.000
O3 -0.190 -1.124 0.000
H4 0.687 -1.545 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.18722.49942.9563
C21.18721.31281.8519
O32.49941.31280.9724
H42.95631.85190.9724

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 177.427 C2 O3 H4 107.341
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability