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: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 1A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-428.193882
Energy at 298.15K-428.196943
HF Energy-427.311603
Nuclear repulsion energy206.899245
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 MP3/6-31G*
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 1797 1687 640.23      
2 A1 818 767 92.29      
3 A1 584 548 0.05      
4 E 989 928 295.43      
4 E 989 928 295.43      
5 E 581 546 8.55      
5 E 581 546 8.55      
6 E 417 392 1.03      
6 E 417 392 1.03      

Unscaled Zero Point Vibrational Energy (zpe) 3586.6 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 3366.3 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 MP3/6-31G*
ABC
0.19387 0.19387 0.18712

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.194
O2 0.000 0.000 1.362
F3 0.000 1.257 -0.454
F4 1.089 -0.629 -0.454
F5 -1.089 -0.629 -0.454

Atom - Atom Distances (Å)
  N1 O2 F3 F4 F5
N11.16741.41451.41451.4145
O21.16742.20842.20842.2084
F31.41452.20842.17762.1776
F41.41452.20842.17762.1776
F51.41452.20842.17762.1776

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 117.277 O2 N1 F4 117.277
O2 N1 F5 117.277 F3 N1 F4 100.658
F3 N1 F5 100.658 F4 N1 F5 100.658
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability