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

using model chemistry: QCISD/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 QCISD/6-311G*
 hartrees
Energy at 0K-739.284310
Energy at 298.15K-739.286895
HF Energy-738.346505
Nuclear repulsion energy227.261891
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/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' 1813 1736 380.16      
2 A' 1377 1318 274.69      
3 A' 857 820 225.33      
4 A' 815 780 0.00      
5 A' 639 612 38.06      
6 A' 466 446 2.19      
7 A' 270 259 0.03      
8 A" 755 722 15.77      
9 A" 120 115 0.52      

Unscaled Zero Point Vibrational Energy (zpe) 3555.7 cm-1
Scaled (by 0.9574) Zero Point Vibrational Energy (zpe) 3404.2 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/6-311G*
ABC
0.40913 0.09139 0.07470

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.630 0.297 0.000
O2 0.000 0.824 0.000
N3 0.966 -0.276 0.000
O4 0.553 -1.392 0.000
O5 2.066 0.179 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.71322.65862.75993.6985
O21.71321.46362.28342.1646
N32.65861.46361.19011.1909
O42.75992.28341.19012.1818
O53.69852.16461.19092.1818

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 113.392 O2 N3 O4 118.379
O2 N3 O5 108.830 O4 N3 O5 132.791
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability