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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-168.210635
Energy at 298.15K-168.211489
Nuclear repulsion energy57.541680
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/6-31+G**
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' 3859 3648 147.30      
2 A' 2358 2229 95.49      
3 A' 1263 1194 99.69      
4 A' 1081 1022 64.42      
5 A' 412 389 14.86      
6 A" 469 443 3.53      

Unscaled Zero Point Vibrational Energy (zpe) 4720.4 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 4462.6 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/6-31+G**
ABC
22.25058 0.34608 0.34078

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.070 1.351 0.000
C2 0.000 0.182 0.000
O3 -0.151 -1.124 0.000
H4 0.717 -1.552 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.17072.48472.9742
C21.17071.31491.8767
O32.48471.31490.9675
H42.97421.87670.9675

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 176.839 C2 O3 H4 109.678
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability