return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CID/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/6-31G
 hartrees
Energy at 0K-167.929385
Energy at 298.15K-167.930124
Nuclear repulsion energy57.078525
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 CID/6-31G
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' 3754 3511 122.16      
2 A' 2383 2228 59.31      
3 A' 1285 1202 133.12      
4 A' 1043 975 68.82      
5 A' 371 347 18.09      
6 A" 393 367 2.64      

Unscaled Zero Point Vibrational Energy (zpe) 4614.2 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 4315.2 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 CID/6-31G
ABC
23.83585 0.33941 0.33464

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.007 1.363 0.000
C2 0.000 0.192 0.000
O3 -0.100 -1.136 0.000
H4 0.753 -1.604 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.17192.50203.0596
C21.17191.33161.9468
O32.50201.33160.9726
H43.05961.94680.9726

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 176.022 C2 O3 H4 114.421
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability