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

using model chemistry: MP2=FULL/STO-3G

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 MP2=FULL/STO-3G
 hartrees
Energy at 0K-656.089608
Energy at 298.15K-656.091097
HF Energy-655.861571
Nuclear repulsion energy147.498315
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 MP2=FULL/STO-3G
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' 1421 1263 42.42      
2 A' 938 834 34.51      
3 A' 771 685 60.01      
4 A' 676 601 4.39      
5 A' 285 253 0.83      
6 A" 306 272 0.14      

Unscaled Zero Point Vibrational Energy (zpe) 2198.1 cm-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 1953.9 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 MP2=FULL/STO-3G
ABC
0.50427 0.15188 0.11673

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.228 -0.293 0.000
O2 0.000 1.027 0.000
N3 1.384 0.470 0.000
O4 1.399 -0.815 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.80282.72142.6781
O21.80281.49162.3126
N32.72141.49161.2855
O42.67812.31261.2855

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 111.044 O2 N3 O4 112.549
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability