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All results from a given calculation for SNO (Nitrogen oxide sulfide)

using model chemistry: B2PLYP=FULL/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 2A'
Energy calculated at B2PLYP=FULL/3-21G
 hartrees
Energy at 0K-525.060417
Energy at 298.15K-525.061184
HF Energy-524.941004
Nuclear repulsion energy84.272795
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/3-21G
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' 1675 1595 33.22 4040.17 0.36 0.53
2 A' 666 634 225.59 927.55 0.33 0.50
3 A' 479 456 1.58 10.27 0.27 0.42

Unscaled Zero Point Vibrational Energy (zpe) 1410.2 cm-1
Scaled (by 0.952) Zero Point Vibrational Energy (zpe) 1342.5 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/3-21G
ABC
7.31968 0.19743 0.19224

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.660 0.000
S2 -0.510 -0.949 0.000
O3 1.019 1.320 0.000

Atom - Atom Distances (Å)
  N1 S2 O3
N11.68811.2141
S21.68812.7360
O31.21412.7360

picture of Nitrogen oxide sulfide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
S2 N1 O3 140.471
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability