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

using model chemistry: QCISD/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-168.369440
Energy at 298.15K-168.370360
Nuclear repulsion energy58.072650
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/cc-pVTZ
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' 3844 3673 153.43      
2 A' 2374 2268 96.45      
3 A' 1288 1231 95.94      
4 A' 1094 1045 61.47      
5 A' 444 424 13.99      
6 A" 503 481 5.00      

Unscaled Zero Point Vibrational Energy (zpe) 4773.0 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 4560.6 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/cc-pVTZ
ABC
22.23007 0.35280 0.34729

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.100 1.335 0.000
C2 0.000 0.181 0.000
O3 -0.174 -1.111 0.000
H4 0.686 -1.545 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.15832.46162.9387
C21.15831.30401.8573
O32.46161.30400.9630
H42.93871.85730.9630

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 177.320 C2 O3 H4 109.101
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability