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

using model chemistry: CCD/aug-cc-pVTZ

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 CCD/aug-cc-pVTZ
 hartrees
Energy at 0K-664.468892
Energy at 298.15K-664.470529
HF Energy-663.588717
Nuclear repulsion energy155.368237
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 CCD/aug-cc-pVTZ
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' 1807 1730 211.94      
2 A' 919 879 31.91      
3 A' 697 667 27.88      
4 A' 592 566 198.94      
5 A' 282 270 0.03      
6 A" 344 329 0.96      

Unscaled Zero Point Vibrational Energy (zpe) 2320.6 cm-1
Scaled (by 0.957) Zero Point Vibrational Energy (zpe) 2220.8 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 CCD/aug-cc-pVTZ
ABC
0.62633 0.15514 0.12434

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.215 -0.256 0.000
O2 0.000 0.921 0.000
N3 1.326 0.413 0.000
O4 1.423 -0.738 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.69192.62782.6816
O21.69191.41952.1850
N32.62781.41951.1552
O42.68162.18501.1552

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 114.977 O2 N3 O4 115.756
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability