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: QCISD(T)/aug-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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-304.475104
Energy at 298.15K-304.476587
HF Energy-303.469915
Nuclear repulsion energy116.852971
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(T)/aug-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' 1745 1687        
2 A' 935 904        
3 A' 783 757        
4 A' 409 395        
5 A' 275 266        
6 A" 367 355        

Unscaled Zero Point Vibrational Energy (zpe) 2256.6 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 2181.7 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(T)/aug-cc-pVTZ
ABC
0.72033 0.24279 0.18159

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
F1 1.309 0.357 0.000
O2 0.000 0.938 0.000
N3 -1.014 -0.139 0.000
O4 -0.585 -1.217 0.000

Atom - Atom Distances (Å)
  F1 O2 N3 O4
F11.43172.37502.4626
O21.43171.47882.2329
N32.37501.47881.1608
O42.46262.23291.1608

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 109.365 O2 N3 O4 115.017
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability