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All results from a given calculation for ClNO (Nitrosyl chloride)

using model chemistry: B2PLYP=FULLultrafine/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 B2PLYP=FULLultrafine/TZVP
 hartrees
Energy at 0K-589.918349
Energy at 298.15K 
HF Energy-589.718170
Nuclear repulsion energy83.997591
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 B2PLYP=FULLultrafine/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' 1869 1869 581.95 11.58 0.26 0.41
2 A' 601 601 106.15 3.27 0.43 0.60
3 A' 328 328 71.23 17.81 0.39 0.56

Unscaled Zero Point Vibrational Energy (zpe) 1398.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1398.8 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 B2PLYP=FULLultrafine/TZVP
ABC
2.94879 0.18331 0.17258

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.527 -0.959 0.000
N2 0.000 0.990 0.000
O3 1.121 1.172 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.01942.6943
N22.01941.1353
O32.69431.1353

picture of Nitrosyl chloride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
Cl1 N2 O3 114.375
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability