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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: CCD/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at CCD/6-31G*
 hartrees
Energy at 0K-664.135963
Energy at 298.15K-664.137600
HF Energy-663.461814
Nuclear repulsion energy153.631487
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 CCD/6-31G*
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' 1805 1709 198.63      
2 A' 915 866 29.61      
3 A' 687 650 89.96      
4 A' 629 595 94.14      
5 A' 279 264 0.00      
6 A" 352 333 1.93      

Unscaled Zero Point Vibrational Energy (zpe) 2333.4 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 2208.6 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 CCD/6-31G*
ABC
0.61024 0.15211 0.12176

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.227 -0.278 0.000
O2 0.000 0.931 0.000
N3 1.329 0.442 0.000
O4 1.444 -0.727 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.72232.65492.7085
O21.72231.41612.1992
N32.65491.41611.1746
O42.70852.19921.1746

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 115.192 O2 N3 O4 115.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability