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All results from a given calculation for ClONO (chlorine nitrite)

using model chemistry: HSEh1PBE/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS cis 1A'
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-664.975780
Energy at 298.15K-664.977313
HF Energy-664.975780
Nuclear repulsion energy153.106281
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 HSEh1PBE/6-311G**
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' 1787 1716 316.48      
2 A' 907 871 13.63      
3 A' 763 733 67.52      
4 A' 397 382 54.74      
5 A' 221 212 5.31      
6 A" 455 437 1.91      

Unscaled Zero Point Vibrational Energy (zpe) 2265.1 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 2175.4 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 HSEh1PBE/6-311G**
ABC
0.63647 0.14533 0.11832

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.246 -0.369 0.000
O2 0.000 0.913 0.000
N3 1.269 0.536 0.000
O4 1.537 -0.598 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.78802.67332.7928
O21.78801.32412.1554
N32.67331.32411.1650
O42.79282.15541.1650

picture of chlorine nitrite state 1 conformation 1
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