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

using model chemistry: CCSD/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 CCSD/cc-pVTZ
 hartrees
Energy at 0K-664.458885
Energy at 298.15K-664.460521
HF Energy-663.584138
Nuclear repulsion energy154.863161
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 CCSD/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' 1789 1684 219.78      
2 A' 908 855 22.31      
3 A' 689 648 47.81      
4 A' 591 556 144.96      
5 A' 275 258 0.02      
6 A" 358 337 1.24      

Unscaled Zero Point Vibrational Energy (zpe) 2304.9 cm-1
Scaled (by 0.9412) Zero Point Vibrational Energy (zpe) 2169.3 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 CCSD/cc-pVTZ
ABC
0.62353 0.15387 0.12342

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.220 -0.262 0.000
O2 0.000 0.922 0.000
N3 1.325 0.421 0.000
O4 1.434 -0.734 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.70032.63482.6957
O21.70031.41632.1905
N32.63481.41631.1597
O42.69572.19051.1597

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 115.124 O2 N3 O4 116.142
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability