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

using model chemistry: BLYP/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 BLYP/6-311G**
 hartrees
Energy at 0K-168.661651
Energy at 298.15K-168.662528
Nuclear repulsion energy57.595927
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 BLYP/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' 3625 3611 110.66      
2 A' 2276 2267 96.53      
3 A' 1216 1211 88.88      
4 A' 1045 1040 67.87      
5 A' 429 427 13.46      
6 A" 484 482 1.33      

Unscaled Zero Point Vibrational Energy (zpe) 4536.9 cm-1
Scaled (by 0.9961) Zero Point Vibrational Energy (zpe) 4519.2 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 BLYP/6-311G**
ABC
21.83750 0.34746 0.34201

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.045 1.349 0.000
C2 0.000 0.181 0.000
O3 -0.133 -1.123 0.000
H4 0.749 -1.544 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.16912.47922.9782
C21.16911.31131.8812
O32.47921.31130.9777
H42.97821.88120.9777

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 176.381 C2 O3 H4 109.680
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 N -0.258      
2 C 0.218      
3 O -0.251      
4 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.505 -3.589 0.000 3.892
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.158 -3.001 0.000
y -3.001 -18.373 0.000
z 0.000 0.000 -16.714
Traceless
 xyz
x 2.385 -3.001 0.000
y -3.001 -2.437 0.000
z 0.000 0.000 0.052
Polar
3z2-r20.104
x2-y23.215
xy-3.001
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 1.862 -0.104 0.000
y -0.104 4.334 0.000
z 0.000 0.000 1.600


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