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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-168.271098
Energy at 298.15K-168.272001
Nuclear repulsion energy57.952299
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 QCISD/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' 3874 3696 139.98      
2 A' 2368 2259 87.88      
3 A' 1301 1241 100.20      
4 A' 1091 1041 57.61      
5 A' 435 415 14.77      
6 A" 492 470 5.52      

Unscaled Zero Point Vibrational Energy (zpe) 4780.7 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 4561.3 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 QCISD/6-311G**
ABC
21.87049 0.35139 0.34584

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.130 1.336 0.000
C2 0.000 0.180 0.000
O3 -0.196 -1.111 0.000
H4 0.664 -1.543 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.16252.46822.9280
C21.16251.30621.8471
O32.46821.30620.9627
H42.92801.84710.9627

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 177.757 C2 O3 H4 108.035
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability