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

using model chemistry: QCISD/3-21G*

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/3-21G*
 hartrees
Energy at 0K-735.260587
Energy at 298.15K-735.262816
HF Energy-734.569333
Nuclear repulsion energy217.530907
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/3-21G*
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' 1314 1263 135.61      
2 A' 1078 1036 204.91      
3 A' 776 746 63.27      
4 A' 733 704 27.65      
5 A' 568 546 2.40      
6 A' 396 381 0.29      
7 A' 238 229 0.04      
8 A" 599 576 11.45      
9 A" 101 97 0.32      

Unscaled Zero Point Vibrational Energy (zpe) 2901.8 cm-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 2788.9 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 QCISD/3-21G*
ABC
0.36150 0.08598 0.06946

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.654 0.351 0.000
O2 0.000 0.919 0.000
N3 0.989 -0.327 0.000
O4 0.474 -1.473 0.000
O5 2.175 0.094 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.74842.72842.80253.8368
O21.74841.59152.43902.3261
N32.72841.59151.25651.2580
O42.80252.43901.25652.3127
O53.83682.32611.25802.3127

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 109.470 O2 N3 O4 117.349
O2 N3 O5 108.875 O4 N3 O5 133.776
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability