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All results from a given calculation for FNO2 (Nitryl fluoride)

using model chemistry: B3LYP/cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at B3LYP/cc-pVDZ
 hartrees
Energy at 0K-304.908299
Energy at 298.15K-304.910526
HF Energy-304.908299
Nuclear repulsion energy122.681853
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 B3LYP/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 A1 1393 1351 191.17      
2 A1 856 830 216.36      
3 A1 587 569 47.00      
4 B1 757 735 15.86      
5 B2 1893 1836 448.24      
6 B2 563 547 3.89      

Unscaled Zero Point Vibrational Energy (zpe) 3024.5 cm-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 2933.8 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 B3LYP/cc-pVDZ An error occurred on the server when processing the URL. Please contact the system administrator.

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