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 F3NO (Nitrogen trifluoride oxide)

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

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/6-31+G**
 hartrees
Energy at 0K-428.275656
Energy at 298.15K-428.278372
HF Energy-427.313539
Nuclear repulsion energy201.947284
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/6-31+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 A1 1925 1808 541.28      
2 A1 714 671 121.02      
3 A1 515 484 1.59      
4 E 833 782 300.04      
4 E 833 782 300.04      
5 E 489 459 64.57      
5 E 489 459 64.57      
6 E 380 357 0.65      
6 E 380 357 0.65      

Unscaled Zero Point Vibrational Energy (zpe) 3278.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 3079.2 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/6-31+G**
ABC
0.18489 0.18489 0.17671

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.220
O2 0.000 0.000 1.380
F3 0.000 1.294 -0.466
F4 1.120 -0.647 -0.466
F5 -1.120 -0.647 -0.466

Atom - Atom Distances (Å)
  N1 O2 F3 F4 F5
N11.15981.46431.46431.4643
O21.15982.25402.25402.2540
F31.46432.25402.24082.2408
F41.46432.25402.24082.2408
F51.46432.25402.24082.2408

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 117.931 O2 N1 F4 117.931
O2 N1 F5 117.931 F3 N1 F4 99.839
F3 N1 F5 99.839 F4 N1 F5 99.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability