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All results from a given calculation for HFCO (formyl fluoride)

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-212.529678
Energy at 298.15K-212.530998
Nuclear repulsion energy66.321030
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 B1B95/3-21G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A' 3132 2997 41.66      
2 A' 1858 1777 179.89      
3 A' 1435 1373 2.51      
4 A' 1122 1073 165.90      
5 A' 661 633 19.40      
6 A" 1073 1026 0.16      

Unscaled Zero Point Vibrational Energy (zpe) 4640.4 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 4439.5 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 B1B95/3-21G
ABC
2.98141 0.37904 0.33628

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G An error occurred on the server when processing the URL. Please contact the system administrator.

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