return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B2PLYP=FULLultrafine/6-31+G**

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 B2PLYP=FULLultrafine/6-31+G**
 hartrees
Energy at 0K-304.598984
Energy at 298.15K 
HF Energy-304.340653
Nuclear repulsion energy116.204980
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 B2PLYP=FULLultrafine/6-31+G**
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' 1754 1754 220.10      
2 A' 917 917 9.00      
3 A' 787 787 65.30      
4 A' 340 340 122.71      
5 A' 230 230 15.20      
6 A" 394 394 0.25      

Unscaled Zero Point Vibrational Energy (zpe) 2211.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 2211.0 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 B2PLYP=FULLultrafine/6-31+G**
ABC
0.72318 0.23675 0.17836

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.335 0.359 0.000
O2 0.000 0.924 0.000
N3 -1.011 -0.120 0.000
O4 -0.618 -1.223 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.44992.39492.5139
O21.44991.45352.2345
N32.39491.45351.1711
O42.51392.23451.1711

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 111.148 O2 N3 O4 116.309
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability