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

using model chemistry: CISD/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/6-31G
 hartrees
Energy at 0K-738.564033
Energy at 298.15K-738.566484
HF Energy-738.066775
Nuclear repulsion energy219.866318
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 CISD/6-31G
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' 1674 1570 305.86      
2 A' 1281 1201 269.22      
3 A' 833 781 116.86      
4 A' 802 752 132.35      
5 A' 613 575 54.91      
6 A' 447 419 2.43      
7 A' 247 232 0.06      
8 A" 709 665 17.59      
9 A" 101 94 0.91      

Unscaled Zero Point Vibrational Energy (zpe) 3353.6 cm-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 3145.0 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 CISD/6-31G
ABC
0.39090 0.08465 0.06958

See section I.F.4 to change rotational constant units
Geometric Data calculated at CISD/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.705 0.273 0.000
O2 0.000 0.846 0.000
N3 1.007 -0.259 0.000
O4 0.608 -1.414 0.000
O5 2.134 0.215 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.79872.76382.86253.8392
O21.79871.49522.34022.2252
N32.76381.49521.22181.2223
O42.86252.34021.22182.2318
O53.83922.22521.22232.2318

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 113.762 O2 N3 O4 118.582
O2 N3 O5 109.530 O4 N3 O5 131.888
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability