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

using model chemistry: MP3=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-664.517091
Energy at 298.15K-664.518797
HF Energy-663.586558
Nuclear repulsion energy156.204078
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=FULL/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' 1851 1726 223.66      
2 A' 936 873 23.08      
3 A' 713 665 117.96      
4 A' 651 607 88.16      
5 A' 288 269 0.01      
6 A" 360 336 1.19      

Unscaled Zero Point Vibrational Energy (zpe) 2399.4 cm-1
Scaled (by 0.9326) Zero Point Vibrational Energy (zpe) 2237.7 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=FULL/cc-pVTZ
ABC
0.63567 0.15639 0.12551

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.210 -0.275 0.000
O2 0.000 0.912 0.000
N3 1.305 0.436 0.000
O4 1.429 -0.709 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.69482.61302.6742
O21.69481.38892.1613
N32.61301.38891.1521
O42.67422.16131.1521

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 115.490 O2 N3 O4 116.243
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability