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

using model chemistry: QCISD/3-21G

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/3-21G
 hartrees
Energy at 0K-302.200079
Energy at 298.15K-302.201553
HF Energy-301.662043
Nuclear repulsion energy111.688239
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/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' 1383 1340 102.85      
2 A' 983 953 1.99      
3 A' 712 690 39.11      
4 A' 583 565 28.47      
5 A' 280 271 0.09      
6 A" 270 262 0.36      

Unscaled Zero Point Vibrational Energy (zpe) 2104.9 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 2040.0 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 QCISD/3-21G
ABC
0.61419 0.23575 0.17036

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.317 0.327 0.000
O2 0.000 1.042 0.000
N3 -1.080 -0.175 0.000
O4 -0.536 -1.257 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.49842.44902.4374
O21.49841.62752.3609
N32.44901.62751.2114
O42.43742.36091.2114

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 103.075 O2 N3 O4 111.698
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability