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 FNO (Nitrosyl fluoride)

using model chemistry: CISD/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CISD/3-21G*
 hartrees
Energy at 0K-227.678953
Energy at 298.15K 
HF Energy-227.330496
Nuclear repulsion energy64.286438
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 CISD/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' 1533 1432 105.38      
2 A' 894 835 147.18      
3 A' 595 556 14.37      

Unscaled Zero Point Vibrational Energy (zpe) 1510.9 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 1411.8 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 CISD/3-21G*
ABC
2.99005 0.38679 0.34248

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 -0.985 -0.575 0.000
N2 0.000 0.569 0.000
O3 1.108 0.149 0.000

Atom - Atom Distances (Å)
  F1 N2 O3
F11.50982.2148
N21.50981.1853
O32.21481.1853

picture of Nitrosyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
F1 N2 O3 109.951
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability