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

using model chemistry: MP3=FULL/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 MP3=FULL/3-21G
 hartrees
Energy at 0K-660.553005
Energy at 298.15K-660.554461
HF Energy-660.120548
Nuclear repulsion energy146.647350
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 MP3=FULL/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' 1488 1488 163.91      
2 A' 845 845 30.43      
3 A' 623 623 5.26      
4 A' 608 608 86.21      
5 A' 253 253 0.09      
6 A" 274 274 1.99      

Unscaled Zero Point Vibrational Energy (zpe) 2045.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2045.6 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 MP3=FULL/3-21G
ABC
0.54535 0.14007 0.11145

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.279 -0.295 0.000
O2 0.000 1.005 0.000
N3 1.416 0.436 0.000
O4 1.478 -0.760 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.82312.79242.7956
O21.82311.52612.3016
N32.79241.52611.1977
O42.79562.30161.1977

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 112.677 O2 N3 O4 114.810
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability