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

using model chemistry: MP4=FULL/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 MP4=FULL/6-31G*
 hartrees
Energy at 0K-664.202451
Energy at 298.15K-664.203756
HF Energy-663.449237
Nuclear repulsion energy150.269755
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=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 1672 1607        
2 A' 829 797        
3 A' 635 611        
4 A' 340 327        
5 A' 239 229        
6 A" 357 343        

Unscaled Zero Point Vibrational Energy (zpe) 2035.5 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 1957.3 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=FULL/6-31G*
ABC
0.57172 0.14703 0.11695

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.249 -0.218 0.000
O2 0.000 0.975 0.000
N3 1.401 0.358 0.000
O4 1.428 -0.825 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.72722.71132.7445
O21.72721.53042.2974
N32.71131.53041.1833
O42.74452.29741.1833

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 112.532 O2 N3 O4 115.093
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability