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

using model chemistry: QCISD/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 QCISD/cc-pVTZ
 hartrees
Energy at 0K-664.463443
Energy at 298.15K-664.465038
HF Energy-663.583066
Nuclear repulsion energy154.448996
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 QCISD/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' 1775 1696 221.60      
2 A' 897 857 18.75      
3 A' 685 654 28.50      
4 A' 548 524 144.13      
5 A' 270 258 0.02      
6 A" 356 340 1.23      

Unscaled Zero Point Vibrational Energy (zpe) 2265.0 cm-1
Scaled (by 0.9555) Zero Point Vibrational Energy (zpe) 2164.2 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 QCISD/cc-pVTZ
ABC
0.61917 0.15319 0.12281

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.223 -0.253 0.000
O2 0.000 0.927 0.000
N3 1.335 0.409 0.000
O4 1.431 -0.748 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.69902.64232.7002
O21.69901.43182.2026
N32.64231.43181.1607
O42.70022.20261.1607

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 114.856 O2 N3 O4 115.952
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability