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

using model chemistry: CISD/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 CISD/6-31G
 hartrees
Energy at 0K-663.715650
Energy at 298.15K-663.717072
HF Energy-663.323921
Nuclear repulsion energy146.667098
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 CISD/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' 1693 1587 263.41      
2 A' 843 791 20.57      
3 A' 632 593 6.81      
4 A' 512 480 170.87      
5 A' 231 217 0.22      
6 A" 320 300 3.62      

Unscaled Zero Point Vibrational Energy (zpe) 2115.3 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 1983.7 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 CISD/6-31G
ABC
0.58592 0.13369 0.10885

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.307 -0.320 0.000
O2 0.000 0.958 0.000
N3 1.392 0.479 0.000
O4 1.558 -0.696 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.82792.81432.8894
O21.82791.47212.2724
N32.81431.47211.1864
O42.88942.27241.1864

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 116.626 O2 N3 O4 117.060
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability