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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-663.708482
Energy at 298.15K-663.709923
HF Energy-663.324577
Nuclear repulsion energy147.015293
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 CID/6-31G
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' 1707 1597 253.09      
2 A' 852 797 22.14      
3 A' 636 595 6.00      
4 A' 529 495 171.56      
5 A' 236 220 0.23      
6 A" 315 295 3.64      

Unscaled Zero Point Vibrational Energy (zpe) 2137.7 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 1999.2 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 CID/6-31G
ABC
0.58888 0.13433 0.10938

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.303 -0.323 0.000
O2 0.000 0.955 0.000
N3 1.387 0.482 0.000
O4 1.556 -0.691 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.82512.80802.8822
O21.82511.46552.2646
N32.80801.46551.1848
O42.88222.26461.1848

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 116.728 O2 N3 O4 117.009
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability