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

using model chemistry: MP2/aug-cc-pVDZ

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 MP2/aug-cc-pVDZ
 hartrees
Energy at 0K-304.187743
Energy at 298.15K-304.189074
HF Energy-303.385195
Nuclear repulsion energy114.781467
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/aug-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' 1811 1737 233.54      
2 A' 946 907 2.19      
3 A' 747 716 35.51      
4 A' 347 332 159.90      
5 A' 253 243 17.01      
6 A" 322 309 0.47      

Unscaled Zero Point Vibrational Energy (zpe) 2212.6 cm-1
Scaled (by 0.959) Zero Point Vibrational Energy (zpe) 2121.9 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/aug-cc-pVDZ
ABC
0.68199 0.23768 0.17625

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.288 0.374 0.000
O2 0.000 1.006 0.000
N3 -1.047 -0.208 0.000
O4 -0.534 -1.245 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43522.40652.4374
O21.43521.60282.3132
N32.40651.60281.1567
O42.43742.31321.1567

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 104.636 O2 N3 O4 112.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability