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All results from a given calculation for HNCO (Isocyanic acid)

using model chemistry: MP2/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-311G*
 hartrees
Energy at 0K-168.294731
Energy at 298.15K-168.295760
HF Energy-167.801935
Nuclear repulsion energy58.912352
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 MP2/6-311G*
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' 3748 3562 152.76      
2 A' 2368 2251 556.29      
3 A' 1311 1246 0.24      
4 A' 793 754 263.52      
5 A' 575 546 90.52      
6 A" 632 600 0.72      

Unscaled Zero Point Vibrational Energy (zpe) 4713.1 cm-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 4478.9 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 MP2/6-311G*
ABC
29.71932 0.36493 0.36050

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
H1 1.789 -0.799 0.000
N2 0.787 -0.862 0.000
C3 0.000 0.070 0.000
O4 -0.912 0.802 0.000

Atom - Atom Distances (Å)
  H1 N2 C3 O4
H11.00411.98873.1394
N21.00411.21972.3776
C31.98871.21971.1691
O43.13942.37761.1691

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 126.568 N2 C3 O4 168.904
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability