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

using model chemistry: QCISD/6-311G*

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/6-311G*
 hartrees
Energy at 0K-664.269119
Energy at 298.15K-664.270681
HF Energy-663.536136
Nuclear repulsion energy152.925726
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/6-311G*
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' 1777 1701 230.41      
2 A' 889 851 9.85      
3 A' 650 622 83.77      
4 A' 542 519 64.84      
5 A' 260 249 0.12      
6 A" 368 352 1.95      

Unscaled Zero Point Vibrational Energy (zpe) 2242.6 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 2147.1 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 QCISD/6-311G*
ABC
0.61919 0.14824 0.11961

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.242 -0.295 0.000
O2 0.000 0.925 0.000
N3 1.328 0.458 0.000
O4 1.476 -0.699 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.74112.67802.7475
O21.74111.40822.1948
N32.67801.40821.1663
O42.74752.19481.1663

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 116.101 O2 N3 O4 116.662
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability