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

using model chemistry: MP3=FULL/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 MP3=FULL/6-31G
 hartrees
Energy at 0K-663.752267
Energy at 298.15K-663.753619
HF Energy-663.322160
Nuclear repulsion energy145.868927
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/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' 1688 1688 233.30      
2 A' 825 825 13.14      
3 A' 599 599 11.46      
4 A' 490 490 115.74      
5 A' 230 230 0.16      
6 A" 296 296 3.01      

Unscaled Zero Point Vibrational Energy (zpe) 2064.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2064.6 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/6-31G
ABC
0.57563 0.13275 0.10787

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.311 -0.332 0.000
O2 0.000 0.970 0.000
N3 1.400 0.487 0.000
O4 1.560 -0.691 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.84722.83132.8932
O21.84721.48072.2791
N32.83131.48071.1892
O42.89322.27911.1892

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 116.154 O2 N3 O4 116.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability