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

using model chemistry: HF/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 HF/6-31G
 hartrees
Energy at 0K-167.634793
Energy at 298.15K-167.635716
Nuclear repulsion energy58.291153
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/6-31G
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' 3980 3594 204.48      
2 A' 2573 2323 121.15      
3 A' 1322 1194 149.67      
4 A' 1131 1021 87.08      
5 A' 453 409 22.25      
6 A" 497 449 10.82      

Unscaled Zero Point Vibrational Energy (zpe) 4977.7 cm-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 4494.3 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 HF/6-31G
ABC
25.64163 0.35371 0.34889

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.075 1.333 0.000
C2 0.000 0.190 0.000
O3 -0.147 -1.105 0.000
H4 0.652 -1.627 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.14602.44873.0161
C21.14601.30341.9304
O32.44871.30340.9546
H43.01611.93040.9546

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 177.273 C2 O3 H4 116.648
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.203      
2 C 0.446      
3 O -0.714      
4 H 0.471      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.882 -3.549 0.000 4.017
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.627 -3.855 0.000
y -3.855 -19.176 0.000
z 0.000 0.000 -16.748
Traceless
 xyz
x 2.335 -3.855 0.000
y -3.855 -2.989 0.000
z 0.000 0.000 0.654
Polar
3z2-r21.308
x2-y23.549
xy-3.855
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.383 -0.060 0.000
y -0.060 3.864 0.000
z 0.000 0.000 1.101


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