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

using model chemistry: QCISD(T)/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 QCISD(T)/cc-pVDZ
 hartrees
Energy at 0K-739.225562
Energy at 298.15K-739.227977
HF Energy-738.288334
Nuclear repulsion energy223.809588
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(T)/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' 1809 1724        
2 A' 1337 1274        
3 A' 804 767        
4 A' 764 728        
5 A' 545 519        
6 A' 420 401        
7 A' 250 239        
8 A" 708 675        
9 A" 119 114        

Unscaled Zero Point Vibrational Energy (zpe) 3378.0 cm-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 3219.6 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 QCISD(T)/cc-pVDZ
ABC
0.39369 0.08899 0.07259

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.648 0.310 0.000
O2 0.000 0.859 0.000
N3 0.985 -0.300 0.000
O4 0.544 -1.414 0.000
O5 2.095 0.158 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.73682.70272.78843.7459
O21.73681.52112.33702.2092
N32.70271.52111.19811.2007
O42.78842.33701.19812.2086
O53.74592.20921.20072.2086

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 111.943 O2 N3 O4 118.020
O2 N3 O5 107.933 O4 N3 O5 134.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability