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

using model chemistry: CBS-Q

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 CBS-Q
 hartrees
Energy at 0K-664.571804
Energy at 298.15K-664.566964
HF Energy-663.462949
Nuclear repulsion energy157.601735
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 CBS-Q
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' 2036 2036 300.98      
2 A' 1028 1028 98.35      
3 A' 856 856 220.99      
4 A' 748 748 6.29      
5 A' 311 311 0.20      
6 A" 365 365 3.75      

Unscaled Zero Point Vibrational Energy (zpe) 2672.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2672.1 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 CBS-Q
ABC
0.60119 0.14788 0.11868

See section I.F.4 to change rotational constant units
Geometric Data calculated at CBS-Q

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.192 -0.304 0.000
O2 0.000 0.896 0.000
N3 1.296 0.469 0.000
O4 1.398 -0.659 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.69122.60522.6136
O21.69121.36482.0909
N32.60521.36481.1326
O42.61362.09091.1326

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 116.565 O2 N3 O4 113.376
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability