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

using model chemistry: MP4/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP4/3-21G
 hartrees
Energy at 0K-302.254509
Energy at 298.15K-302.256415
HF Energy-301.656355
Nuclear repulsion energy113.972078
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 MP4/3-21G
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 1071 1038        
2 A1 719 697        
3 A1 481 466        
4 B1 615 596        
5 B2 1603 1555        
6 B2 439 426        

Unscaled Zero Point Vibrational Energy (zpe) 2463.4 cm-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 2389.0 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 MP4/3-21G An error occurred on the server when processing the URL. Please contact the system administrator.

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