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

using model chemistry: CISD/6-31G*

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 CISD/6-31G*
 hartrees
Energy at 0K-664.047499
Energy at 298.15K-664.049239
HF Energy-663.465202
Nuclear repulsion energy155.299488
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 CISD/6-31G*
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' 1884 1744 237.16      
2 A' 955 884 39.52      
3 A' 745 690 176.05      
4 A' 699 647 26.05      
5 A' 290 269 0.03      
6 A" 370 343 2.31      

Unscaled Zero Point Vibrational Energy (zpe) 2471.4 cm-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 2288.0 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 CISD/6-31G*
ABC
0.63032 0.15437 0.12400

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.217 -0.277 0.000
O2 0.000 0.913 0.000
N3 1.310 0.444 0.000
O4 1.441 -0.713 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.70212.62812.6940
O21.70211.39112.1723
N32.62811.39111.1644
O42.69402.17231.1644

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 115.981 O2 N3 O4 116.150
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability