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 HNCO (Isocyanic acid)

using model chemistry: MP4/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 MP4/cc-pVTZ
 hartrees
Energy at 0K-168.442504
Energy at 298.15K-168.443518
Nuclear repulsion energy58.664529
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 MP4/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' 3679 3566        
2 A' 2270 2201        
3 A' 1250 1212        
4 A' 819 794        
5 A' 554 537        
6 A" 608 590        

Unscaled Zero Point Vibrational Energy (zpe) 4590.6 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 4449.2 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 MP4/cc-pVTZ
ABC
26.77061 0.36273 0.35788

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.578 -1.105 0.000
N2 0.574 -1.032 0.000
C3 0.000 0.053 0.000
O4 -0.699 1.002 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00661.95693.1024
N21.00661.22732.3999
C31.95691.22731.1792
O43.10242.39991.1792

picture of Isocyanic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
H1 N2 C3 122.018 N2 C3 O4 171.501
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability