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

using model chemistry: MP4/6-31G*

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 MP4/6-31G*
 hartrees
Energy at 0K-304.109526
Energy at 298.15K-304.110873
HF Energy-303.328543
Nuclear repulsion energy114.088250
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 MP4/6-31G*
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' 1748 1669        
2 A' 908 867        
3 A' 730 697        
4 A' 370 353        
5 A' 267 255        
6 A" 331 316        

Unscaled Zero Point Vibrational Energy (zpe) 2176.7 cm-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 2078.4 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 MP4/6-31G*
ABC
0.65990 0.23947 0.17571

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.291 0.354 0.000
O2 0.000 1.017 0.000
N3 -1.054 -0.194 0.000
O4 -0.530 -1.245 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.45112.40862.4240
O21.45111.60552.3231
N32.40861.60551.1741
O42.42402.32311.1741

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 103.879 O2 N3 O4 112.465
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability