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return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for (formyl fluoride)

using model chemistry: LSDA/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at LSDA/6-311G**
 hartrees
Energy at 0K-212.790917
Energy at 298.15K-212.792217
Nuclear repulsion energy67.428788
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 LSDA/6-311G**
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' 2990 2953 34.20      
2 A' 1900 1876 253.04      
3 A' 1310 1294 0.94      
4 A' 1082 1069 238.81      
5 A' 662 654 19.42      
6 A" 1000 988 0.06      

Unscaled Zero Point Vibrational Energy (zpe) 4471.4 cm-1
Scaled (by 0.9877) Zero Point Vibrational Energy (zpe) 4416.4 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 LSDA/6-311G**
ABC
3.04911 0.39339 0.34843

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.396 0.000
O2 1.146 0.125 0.000
F3 -0.967 -0.531 0.000
H4 -0.466 1.401 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.17761.33971.1080
O21.17762.21262.0560
F31.33972.21261.9965
H41.10802.05601.9965

picture of formyl fluoride state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
O2 C1 F3 122.902 O2 C1 H4 128.161
F3 C1 H4 108.937
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.229      
2 O -0.214      
3 F -0.141      
4 H 0.126      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.265 1.506 0.000 1.966
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.690 -1.051 0.000
y -1.051 -14.701 0.000
z 0.000 0.000 -15.237
Traceless
 xyz
x -3.721 -1.051 0.000
y -1.051 2.262 0.000
z 0.000 0.000 1.459
Polar
3z2-r22.918
x2-y2-3.989
xy-1.051
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.823 -0.046 0.000
y -0.046 2.026 0.000
z 0.000 0.000 1.278


<r2> (average value of r2) Å2
<r2> 0.000
(<r2>)1/2 0.000