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

using model chemistry: MP2=FULL/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/cc-pVDZ
 hartrees
Energy at 0K-739.204599
Energy at 298.15K-739.206949
HF Energy-738.284723
Nuclear repulsion energy223.559624
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/cc-pVDZ
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' 1998 1898 172.73      
2 A' 1344 1277 225.36      
3 A' 789 750 150.72      
4 A' 770 732 42.81      
5 A' 516 491 68.45      
6 A' 373 355 108.42      
7 A' 246 234 0.79      
8 A" 703 668 10.83      
9 A" 125 119 0.81      

Unscaled Zero Point Vibrational Energy (zpe) 3431.8 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 3261.6 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 MP2=FULL/cc-pVDZ
ABC
0.38866 0.08911 0.07249

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.632 0.350 0.000
O2 0.000 0.881 0.000
N3 0.990 -0.341 0.000
O4 0.502 -1.429 0.000
O5 2.100 0.102 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.71612.71162.77863.7401
O21.71611.57272.36352.2395
N32.71161.57271.19171.1954
O42.77862.36351.19172.2128
O53.74012.23951.19542.2128

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 111.001 O2 N3 O4 116.848
O2 N3 O5 107.218 O4 N3 O5 135.934
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability