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

using model chemistry: MP2/cc-pVTZ

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/cc-pVTZ
 hartrees
Energy at 0K-739.531992
Energy at 298.15K-739.534405
HF Energy-738.396526
Nuclear repulsion energy226.363574
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/cc-pVTZ
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' 1950 1851 212.96      
2 A' 1314 1248 220.65      
3 A' 814 773 22.27      
4 A' 772 733 163.31      
5 A' 534 507 84.75      
6 A' 388 369 115.26      
7 A' 253 240 0.89      
8 A" 712 676 8.30      
9 A" 131 124 0.49      

Unscaled Zero Point Vibrational Energy (zpe) 3433.6 cm-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 3260.2 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 MP2/cc-pVTZ
ABC
0.39607 0.09180 0.07453

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.599 0.364 0.000
O2 0.000 0.871 0.000
N3 0.969 -0.345 0.000
O4 0.468 -1.421 0.000
O5 2.082 0.077 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.67762.66382.73103.6924
O21.67761.55462.33922.2286
N32.66381.55461.18671.1905
O42.73102.33921.18672.2017
O53.69242.22861.19052.2017

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 110.947 O2 N3 O4 116.505
O2 N3 O5 107.812 O4 N3 O5 135.683
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability