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All results from a given calculation for FNO3 (Fluorine nitrate)

using model chemistry: MP2/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/cc-pVDZ
 hartrees
Energy at 0K-379.119780
Energy at 298.15K-379.122285
HF Energy-378.155782
Nuclear repulsion energy180.579091
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/cc-pVDZ
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' 2022 1926 196.29      
2 A' 1359 1295 184.70      
3 A' 934 890 7.73      
4 A' 792 755 158.99      
5 A' 603 574 19.04      
6 A' 393 374 66.36      
7 A' 290 276 0.74      
8 A" 699 666 10.52      
9 A" 151 144 0.01      

Unscaled Zero Point Vibrational Energy (zpe) 3621.4 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 3449.4 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/cc-pVDZ
ABC
0.39217 0.14860 0.10777

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.648 0.000
O2 -0.721 -0.753 0.000
O3 1.189 0.617 0.000
O4 -0.850 1.489 0.000
F5 0.339 -1.706 0.000

Atom - Atom Distances (Å)
  N1 O2 O3 O4 F5
N11.57521.18981.19572.3787
O21.57522.35022.24481.4261
O31.18982.35022.21842.4734
O41.19572.24482.21843.4092
F52.37871.42612.47343.4092

picture of Fluorine nitrate state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 O2 F5 104.741 O2 N1 O3 115.715
O2 N1 O4 107.428 O3 N1 O4 136.857
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability