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

using model chemistry: MP2/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 MP2/cc-pVTZ
 hartrees
Energy at 0K-168.367484
Energy at 298.15K-168.368377
Nuclear repulsion energy57.763042
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/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' 3808 3615 172.59      
2 A' 2261 2147 78.83      
3 A' 1252 1189 93.05      
4 A' 1078 1024 65.42      
5 A' 436 414 13.90      
6 A" 483 458 2.37      

Unscaled Zero Point Vibrational Energy (zpe) 4658.7 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 4423.4 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/cc-pVTZ
ABC
22.10024 0.34920 0.34377

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.069 1.347 0.000
C2 0.000 0.176 0.000
O3 -0.151 -1.118 0.000
H4 0.721 -1.536 0.000

Atom - Atom Distances (Å)
  N1 C2 O3 H4
N11.17242.47482.9554
C21.17241.30341.8578
O32.47481.30340.9663
H42.95541.85780.9663

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 176.745 C2 O3 H4 108.974
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability