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

using model chemistry: QCISD/6-31+G**

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 QCISD/6-31+G**
 hartrees
Energy at 0K-664.167117
Energy at 298.15K-664.168639
HF Energy-663.464824
Nuclear repulsion energy152.271766
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 QCISD/6-31+G**
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' 1752 1657 241.81      
2 A' 871 823 16.48      
3 A' 657 622 32.27      
4 A' 526 497 135.05      
5 A' 258 244 0.01      
6 A" 345 326 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 2204.7 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 2084.4 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 QCISD/6-31+G**
ABC
0.60362 0.14872 0.11932

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.241 -0.265 0.000
O2 0.000 0.937 0.000
N3 1.351 0.426 0.000
O4 1.456 -0.748 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.72762.68262.7397
O21.72761.44432.2265
N32.68261.44431.1787
O42.73972.22651.1787

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 115.211 O2 N3 O4 115.809
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability