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

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-168.296445
Energy at 298.15K-168.297390
Nuclear repulsion energy58.041114
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/6-31G(2df,p)
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' 3860 3657 149.03      
2 A' 2394 2268 88.31      
3 A' 1291 1223 101.59      
4 A' 1102 1044 56.52      
5 A' 461 436 14.79      
6 A" 521 494 6.90      

Unscaled Zero Point Vibrational Energy (zpe) 4814.0 cm-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 4560.8 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/6-31G(2df,p)
ABC
22.20167 0.35248 0.34697

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.114 1.335 0.000
C2 0.000 0.180 0.000
O3 -0.184 -1.110 0.000
H4 0.673 -1.550 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.16132.46312.9388
C21.16131.30241.8557
O32.46311.30240.9630
H42.93881.85570.9630

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 177.518 C2 O3 H4 109.085
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability