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

using model chemistry: CID/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CID/3-21G
 hartrees
Energy at 0K-734.965114
Energy at 298.15K-734.967580
HF Energy-734.472004
Nuclear repulsion energy219.988014
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 CID/3-21G
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' 1538 1433 188.34      
2 A' 1161 1082 293.32      
3 A' 878 818 121.77      
4 A' 800 745 73.46      
5 A' 644 600 6.41      
6 A' 445 414 0.33      
7 A' 257 240 0.12      
8 A" 675 629 20.03      
9 A" 99 92 0.39      

Unscaled Zero Point Vibrational Energy (zpe) 3248.4 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 3026.2 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 CID/3-21G
ABC
0.38275 0.08630 0.07042

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.679 0.277 0.000
O2 0.000 0.877 0.000
N3 0.997 -0.271 0.000
O4 0.554 -1.417 0.000
O5 2.141 0.188 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4 O5
Cl11.78262.73092.80273.8209
O21.78261.52072.36052.2496
N32.73091.52071.22861.2332
O42.80272.36051.22862.2574
O53.82092.24961.23322.2574

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 111.281 O2 N3 O4 117.925
O2 N3 O5 109.105 O4 N3 O5 132.970
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability