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

using model chemistry: B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

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/aug-cc-pV(T+d)Z
 hartrees
Energy at 0K-589.997044
Energy at 298.15K 
HF Energy-589.737733
Nuclear repulsion energy84.685974
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/aug-cc-pV(T+d)Z
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' 1859 1859 555.92 7.34 0.49 0.66
2 A' 601 601 106.96 3.74 0.13 0.23
3 A' 333 333 83.27 19.96 0.20 0.34

Unscaled Zero Point Vibrational Energy (zpe) 1396.6 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 1396.6 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/aug-cc-pV(T+d)Z
ABC
2.94707 0.18740 0.17620

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/aug-cc-pV(T+d)Z

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
Cl1 -0.527 -0.945 0.000
N2 0.000 0.980 0.000
O3 1.120 1.152 0.000

Atom - Atom Distances (Å)
  Cl1 N2 O3
Cl11.99592.6666
N21.99591.1334
O32.66661.1334

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 114.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability