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

using model chemistry: CCD/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-664.310539
Energy at 298.15K-664.312216
HF Energy-663.489288
Nuclear repulsion energy155.402189
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/6-31G(2df,p)
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' 1815 1719 190.40      
2 A' 922 873 25.85      
3 A' 701 664 99.52      
4 A' 633 600 86.99      
5 A' 287 272 0.00      
6 A" 358 339 0.92      

Unscaled Zero Point Vibrational Energy (zpe) 2358.1 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 2233.6 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 CCD/6-31G(2df,p)
ABC
0.62192 0.15594 0.12468

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.212 -0.272 0.000
O2 0.000 0.923 0.000
N3 1.313 0.433 0.000
O4 1.426 -0.723 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.70242.62112.6761
O21.70241.40162.1783
N32.62111.40161.1612
O42.67612.17831.1612

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 114.878 O2 N3 O4 116.103
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability