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

using model chemistry: MP3/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 MP3/cc-pVTZ
 hartrees
Energy at 0K-664.446654
Energy at 298.15K-664.448339
HF Energy-663.585903
Nuclear repulsion energy155.760160
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/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' 1842 1740 223.18      
2 A' 931 879 24.72      
3 A' 704 665 93.41      
4 A' 641 606 115.16      
5 A' 286 270 0.03      
6 A" 353 333 1.25      

Unscaled Zero Point Vibrational Energy (zpe) 2377.8 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 2246.3 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/cc-pVTZ
ABC
0.63231 0.15549 0.12480

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.213 -0.270 0.000
O2 0.000 0.915 0.000
N3 1.313 0.431 0.000
O4 1.430 -0.717 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.69612.62172.6808
O21.69611.39912.1699
N32.62171.39911.1541
O42.68082.16991.1541

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 115.442 O2 N3 O4 116.057
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability