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

using model chemistry: HF/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/cc-pVTZ
 hartrees
Energy at 0K-167.793005
Energy at 298.15K-167.794070
Nuclear repulsion energy59.280887
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 HF/cc-pVTZ
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' 4089 3721 218.03      
2 A' 2618 2383 185.75      
3 A' 1365 1242 121.83      
4 A' 1193 1086 62.39      
5 A' 528 480 19.74      
6 A" 595 542 15.04      

Unscaled Zero Point Vibrational Energy (zpe) 5193.8 cm-1
Scaled (by 0.9101) Zero Point Vibrational Energy (zpe) 4726.9 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 HF/cc-pVTZ
ABC
23.63167 0.36728 0.36166

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.138 1.303 0.000
C2 0.000 0.184 0.000
O3 -0.198 -1.083 0.000
H4 0.620 -1.559 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.12782.40982.9018
C21.12781.28221.8492
O32.40981.28220.9462
H42.90181.84920.9462

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 178.137 C2 O3 H4 111.264
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.160      
2 C 0.137      
3 O -0.240      
4 H 0.264      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.198 -3.867 0.000 4.048
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.558 -3.250 0.000
y -3.250 -18.291 0.000
z 0.000 0.000 -16.689
Traceless
 xyz
x 1.931 -3.250 0.000
y -3.250 -2.167 0.000
z 0.000 0.000 0.236
Polar
3z2-r20.471
x2-y22.732
xy-3.250
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.047 0.071 0.000
y 0.071 3.905 0.000
z 0.000 0.000 1.860


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000