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All results from a given calculation for FNO (Nitrosyl fluoride)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-229.184022
Energy at 298.15K 
HF Energy-228.627491
Nuclear repulsion energy64.559563
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 MP2/cc-pVDZ
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 1787 207.28 1.70 0.54 0.71
2 A' 767 730 148.29 4.06 0.30 0.47
3 A' 490 466 109.13 10.81 0.39 0.57

Unscaled Zero Point Vibrational Energy (zpe) 1566.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 1492.0 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 MP2/cc-pVDZ
ABC
3.12456 0.38112 0.33969

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.969 -0.631 0.000
N2 0.000 0.571 0.000
O3 1.090 0.211 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.54362.2239
N21.54361.1473
O32.22391.1473

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 110.608
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability