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

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-168.307794
Energy at 298.15K-168.308690
Nuclear repulsion energy57.763118
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/6-311G*
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' 3809 3608 139.63      
2 A' 2272 2152 75.97      
3 A' 1268 1201 130.01      
4 A' 1087 1029 59.67      
5 A' 438 415 17.60      
6 A" 489 464 3.46      

Unscaled Zero Point Vibrational Energy (zpe) 4681.6 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 4433.9 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/6-311G*
ABC
22.47610 0.34902 0.34368

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.103 1.346 0.000
C2 0.000 0.176 0.000
O3 -0.175 -1.113 0.000
H4 0.678 -1.564 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.17452.47462.9659
C21.17451.30081.8671
O32.47461.30080.9647
H42.96591.86710.9647

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 177.300 C2 O3 H4 110.116
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability