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

using model chemistry: CCSD=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 CCSD=FULL/cc-pVTZ
 hartrees
Energy at 0K-304.449652
Energy at 298.15K-304.451392
HF Energy-303.472975
Nuclear repulsion energy119.448456
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 CCSD=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' 1820 1725 171.84      
2 A' 1015 962 6.25      
3 A' 847 803 47.42      
4 A' 595 564 157.11      
5 A' 324 308 0.61      
6 A" 386 366 0.23      

Unscaled Zero Point Vibrational Energy (zpe) 2493.2 cm-1
Scaled (by 0.9481) Zero Point Vibrational Energy (zpe) 2363.8 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 CCSD=FULL/cc-pVTZ
ABC
0.74992 0.25443 0.18998

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.288 0.338 0.000
O2 0.000 0.904 0.000
N3 -0.982 -0.106 0.000
O4 -0.590 -1.192 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.40712.31392.4230
O21.40711.40912.1779
N32.31391.40911.1550
O42.42302.17791.1550

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 110.494 O2 N3 O4 115.933
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability