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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31+G**
 hartrees
Energy at 0K-664.162327
Energy at 298.15K-664.163974
HF Energy-663.469129
Nuclear repulsion energy154.006079
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 MP3=FULL/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' 1828 1703 239.24      
2 A' 914 852 25.67      
3 A' 696 649 143.68      
4 A' 635 592 64.12      
5 A' 279 260 0.00      
6 A" 345 321 1.77      

Unscaled Zero Point Vibrational Energy (zpe) 2348.3 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 2187.7 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 MP3=FULL/6-31+G**
ABC
0.61875 0.15202 0.12204

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.227 -0.284 0.000
O2 0.000 0.923 0.000
N3 1.323 0.450 0.000
O4 1.449 -0.714 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.72062.65282.7106
O21.72061.40462.1866
N32.65281.40461.1711
O42.71062.18661.1711

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 115.801 O2 N3 O4 115.892
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability