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All results from a given calculation for ClONO2 (Chlorine nitrate)

using model chemistry: CISD/6-311G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-311G*
 hartrees
Energy at 0K-739.127508
Energy at 298.15K-739.130300
HF Energy-738.354096
Nuclear repulsion energy231.662229
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/6-311G*
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' 1939 1794 510.65      
2 A' 1474 1363 332.14      
3 A' 952 881 278.45      
4 A' 906 838 35.49      
5 A' 738 683 19.63      
6 A' 517 479 0.40      
7 A' 297 274 0.19      
8 A" 827 765 22.80      
9 A" 124 115 0.44      

Unscaled Zero Point Vibrational Energy (zpe) 3887.0 cm-1
Scaled (by 0.9253) Zero Point Vibrational Energy (zpe) 3596.6 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 CISD/6-311G*
ABC
0.42892 0.09452 0.07745

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.605 0.290 0.000
O2 0.000 0.789 0.000
N3 0.944 -0.258 0.000
O4 0.551 -1.366 0.000
O5 2.033 0.186 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.68042.60722.71763.6389
O21.68041.40962.22362.1202
N32.60721.40961.17581.1755
O42.71762.22361.17582.1460
O53.63892.12021.17552.1460

picture of Chlorine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 114.791 O2 N3 O4 118.366
O2 N3 O5 109.871 O4 N3 O5 131.764
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability