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: MP2/LANL2DZ

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/LANL2DZ
 hartrees
Energy at 0K-168.022791
Energy at 298.15K-168.023685
HF Energy-167.688290
Nuclear repulsion energy57.270360
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/LANL2DZ
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' 3770 3631 239.84      
2 A' 2266 2182 553.64      
3 A' 1221 1176 8.22      
4 A' 610 588 384.91      
5 A' 562 541 21.80      
6 A" 576 555 2.54      

Unscaled Zero Point Vibrational Energy (zpe) 4502.9 cm-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 4336.8 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 MP2/LANL2DZ
ABC
43.24048 0.34203 0.33935

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/LANL2DZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.787 -1.043 0.000
N2 0.787 -0.898 0.000
C3 0.000 0.058 0.000
O4 -0.912 0.872 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.01072.09893.3093
N21.01071.23782.4531
C32.09891.23781.2225
O43.30932.45311.2225

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 137.729 N2 C3 O4 171.229
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability