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All results from a given calculation for FONO (Nitrosyl hypofluorite)

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

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-pVTZ
 hartrees
Energy at 0K-304.497899
Energy at 298.15K-304.499436
HF Energy-303.467649
Nuclear repulsion energy117.550808
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-pVTZ
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' 1758 1682        
2 A' 943 902        
3 A' 797 763        
4 A' 434 416        
5 A' 281 269        
6 A" 384 368        

Unscaled Zero Point Vibrational Energy (zpe) 2298.2 cm-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 2199.2 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-pVTZ
ABC
0.73039 0.24522 0.18358

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.307 0.351 0.000
O2 0.000 0.924 0.000
N3 -1.003 -0.125 0.000
O4 -0.593 -1.210 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.42742.35882.4602
O21.42741.45122.2157
N32.35881.45121.1604
O42.46022.21571.1604

picture of Nitrosyl hypofluorite state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 O2 N3 110.049 O2 N3 O4 115.627
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability