return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: CCSD/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 CCSD/cc-pVDZ
 hartrees
Energy at 0K-739.186164
Energy at 298.15K-739.188747
HF Energy-738.296420
Nuclear repulsion energy226.585994
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 CCSD/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' 1858 1760 361.30      
2 A' 1393 1319 270.60      
3 A' 849 804 220.67      
4 A' 817 774 0.07      
5 A' 626 593 46.14      
6 A' 463 439 3.27      
7 A' 270 256 0.03      
8 A" 756 716 17.47      
9 A" 119 113 0.41      

Unscaled Zero Point Vibrational Energy (zpe) 3575.2 cm-1
Scaled (by 0.9473) Zero Point Vibrational Energy (zpe) 3386.8 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 CCSD/cc-pVDZ
ABC
0.40674 0.09094 0.07433

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.637 0.286 0.000
O2 0.000 0.831 0.000
N3 0.971 -0.272 0.000
O4 0.557 -1.389 0.000
O5 2.072 0.189 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.72502.66652.75973.7094
O21.72501.46972.28892.1689
N32.66651.46971.19131.1932
O42.75972.28891.19132.1872
O53.70942.16891.19322.1872

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 112.924 O2 N3 O4 118.302
O2 N3 O5 108.633 O4 N3 O5 133.065
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability