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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-660.578435
Energy at 298.15K-660.579797
HF Energy-660.112993
Nuclear repulsion energy144.292807
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/3-21G
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' 1363 1321 129.91      
2 A' 789 765 19.00      
3 A' 581 563 6.32      
4 A' 558 541 43.57      
5 A' 230 223 0.11      
6 A" 289 280 1.26      

Unscaled Zero Point Vibrational Energy (zpe) 1904.3 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 1845.6 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 QCISD/3-21G
ABC
0.51973 0.13688 0.10835

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.294 -0.284 0.000
O2 0.000 1.033 0.000
N3 1.446 0.421 0.000
O4 1.485 -0.796 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.84642.82902.8260
O21.84641.56962.3559
N32.82901.56961.2177
O42.82602.35591.2177

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 111.562 O2 N3 O4 114.801
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability