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

using model chemistry: MP2=FULL/TZVP

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/TZVP
 hartrees
Energy at 0K-739.419961
Energy at 298.15K-739.422268
HF Energy-738.362916
Nuclear repulsion energy223.819163
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/TZVP
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' 1952 1859 218.20      
2 A' 1309 1247 228.55      
3 A' 799 761 52.39      
4 A' 772 736 148.24      
5 A' 519 494 72.35      
6 A' 363 346 133.94      
7 A' 240 229 2.27      
8 A" 672 641 7.06      
9 A" 116 111 1.13      

Unscaled Zero Point Vibrational Energy (zpe) 3370.7 cm-1
Scaled (by 0.9527) Zero Point Vibrational Energy (zpe) 3211.3 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/TZVP
ABC
0.39144 0.08888 0.07243

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.626 0.377 0.000
O2 0.000 0.878 0.000
N3 0.988 -0.357 0.000
O4 0.490 -1.436 0.000
O5 2.101 0.069 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.70162.71582.78723.7400
O21.70161.58142.36522.2512
N32.71581.58141.18861.1913
O42.78722.36521.18862.2044
O53.74002.25121.19132.2044

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 111.579 O2 N3 O4 116.547
O2 N3 O5 107.737 O4 N3 O5 135.716
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability