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: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-167.106056
Energy at 298.15K-167.106840
Nuclear repulsion energy56.380088
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 MP2/3-21G
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' 3515 3355 85.07      
2 A' 2141 2044 19.19      
3 A' 1270 1212 116.66      
4 A' 977 932 71.82      
5 A' 412 393 18.88      
6 A" 408 389 3.32      

Unscaled Zero Point Vibrational Energy (zpe) 4361.1 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 4162.7 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 MP2/3-21G
ABC
21.35071 0.33251 0.32741

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.154 1.371 0.000
C2 0.000 0.187 0.000
O3 -0.215 -1.135 0.000
H4 0.643 -1.639 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.19392.53353.0493
C21.19391.34001.9358
O32.53351.34000.9946
H43.04931.93580.9946

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 178.172 C2 O3 H4 111.165
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability