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

using model chemistry: QCISD(T)=FULL/cc-pVDZ

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 QCISD(T)=FULL/cc-pVDZ
 hartrees
Energy at 0K-664.239431
Energy at 298.15K-664.240831
HF Energy-663.496731
Nuclear repulsion energy151.013597
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)=FULL/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' 1731 1660        
2 A' 853 818        
3 A' 610 585        
4 A' 395 379        
5 A' 242 232        
6 A" 377 362        

Unscaled Zero Point Vibrational Energy (zpe) 2104.2 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2017.9 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)=FULL/cc-pVDZ
ABC
0.59587 0.14560 0.11701

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -1.253 -0.305 0.000
O2 0.000 0.949 0.000
N3 1.344 0.462 0.000
O4 1.486 -0.706 0.000

Atom - Atom Distances (Å)
  Cl1 O2 N3 O4
Cl11.77242.70752.7677
O21.77241.42972.2241
N32.70751.42971.1761
O42.76772.22411.1761

picture of chlorine nitrite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 O2 N3 115.042 O2 N3 O4 116.852
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability