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

using model chemistry: B2PLYP=FULL/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 B2PLYP=FULL/6-31G**
 hartrees
Energy at 0K-589.818995
Energy at 298.15K 
HF Energy-589.643445
Nuclear repulsion energy83.876214
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=FULL/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' 1876 1876 501.47 8.39 0.25 0.41
2 A' 601 601 103.19 3.18 0.41 0.58
3 A' 327 327 72.45 15.97 0.36 0.53

Unscaled Zero Point Vibrational Energy (zpe) 1401.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1401.8 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=FULL/6-31G**
ABC
2.86700 0.18445 0.17330

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.535 -0.950 0.000
N2 0.000 0.987 0.000
O3 1.137 1.156 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl12.00972.6895
N22.00971.1493
O32.68951.1493

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 113.930
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability