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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-167.971596
Energy at 298.15K-167.972224
Nuclear repulsion energy56.128614
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
(Å4/u)
Dep P Dep U
1 A' 3633 3451 116.32      
2 A' 2128 2022 30.00      
3 A' 1236 1175 127.03      
4 A' 974 926 73.04      
5 A' 337 321 17.05      
6 A" 337 320 0.05      

Unscaled Zero Point Vibrational Energy (zpe) 4322.8 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 4107.1 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
23.17664 0.32832 0.32373

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 -0.045 1.390 0.000
C2 0.000 0.186 0.000
O3 -0.063 -1.156 0.000
H4 0.816 -1.594 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.20472.54563.1052
C21.20471.34311.9577
O32.54561.34310.9818
H43.10521.95770.9818

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 175.187 C2 O3 H4 113.816
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability