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

using model chemistry: CISD/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/3-21G
 hartrees
Energy at 0K-167.075220
Energy at 298.15K-167.076067
Nuclear repulsion energy57.155186
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 CISD/3-21G
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' 3606 3394 86.07      
2 A' 2381 2241 38.36      
3 A' 1311 1234 123.41      
4 A' 1024 964 67.84      
5 A' 430 405 19.06      
6 A" 445 419 7.92      

Unscaled Zero Point Vibrational Energy (zpe) 4598.5 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 4328.6 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 CISD/3-21G
ABC
21.80070 0.34157 0.33630

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.155 1.349 0.000
C2 0.000 0.194 0.000
O3 -0.214 -1.122 0.000
H4 0.632 -1.630 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.16522.49783.0163
C21.16521.33291.9299
O32.49781.33290.9875
H43.01631.92990.9875

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 178.374 C2 O3 H4 111.692
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability