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All results from a given calculation for F3NO (Nitrogen trifluoride oxide)

using model chemistry: MP2=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP2=FULL/6-31G**
 hartrees
Energy at 0K-428.234423
Energy at 298.15K-428.237287
HF Energy-427.302025
Nuclear repulsion energy203.647906
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 MP2=FULL/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 A1 1914 1789 518.10      
2 A1 751 702 104.25      
3 A1 541 505 0.11      
4 E 901 842 292.62      
4 E 901 842 292.62      
5 E 526 492 29.02      
5 E 526 492 29.02      
6 E 393 367 0.75      
6 E 393 367 0.75      

Unscaled Zero Point Vibrational Energy (zpe) 3423.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 3198.7 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 MP2=FULL/6-31G**
ABC
0.18786 0.18786 0.18058

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.211
O2 0.000 0.000 1.376
F3 0.000 1.280 -0.462
F4 1.108 -0.640 -0.462
F5 -1.108 -0.640 -0.462

Atom - Atom Distances (Å)
  N1 O2 F3 F4 F5
N11.16441.44631.44631.4463
O21.16442.23972.23972.2397
F31.44632.23972.21672.2167
F41.44632.23972.21672.2167
F51.44632.23972.21672.2167

picture of Nitrogen trifluoride oxide state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 N1 F3 117.761 O2 N1 F4 117.761
O2 N1 F5 117.761 F3 N1 F4 100.053
F3 N1 F5 100.053 F4 N1 F5 100.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability