Sorry, I lost your molecule, please back up and select it again.
return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for (formyl fluoride)

using model chemistry: B1B95/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B1B95/6-311G**
 hartrees
Energy at 0K-213.772517
Energy at 298.15K-213.773837
Nuclear repulsion energy67.557257
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 B1B95/6-311G**
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' 3099 2976 38.44      
2 A' 1932 1855 282.03      
3 A' 1378 1323 2.08      
4 A' 1099 1055 260.36      
5 A' 676 649 21.33      
6 A" 1045 1003 0.13      

Unscaled Zero Point Vibrational Energy (zpe) 4614.7 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 4430.5 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 B1B95/6-311G**
ABC
3.07548 0.39415 0.34937

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.397 0.000
O2 1.143 0.129 0.000
F3 -0.965 -0.534 0.000
H4 -0.459 1.390 0.000

Atom - Atom Distances (Å)
  C1 O2 F3 H4
C11.17421.34051.0947
O21.17422.21022.0395
F31.34052.21021.9893
H41.09472.03951.9893

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 122.885 O2 C1 H4 127.988
F3 C1 H4 109.127
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.324      
2 O -0.249      
3 F -0.184      
4 H 0.110      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.251 1.614 0.000 2.042
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.687 -1.144 0.000
y -1.144 -14.559 0.000
z 0.000 0.000 -14.999
Traceless
 xyz
x -3.907 -1.144 0.000
y -1.144 2.283 0.000
z 0.000 0.000 1.624
Polar
3z2-r23.248
x2-y2-4.127
xy-1.144
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.729 -0.046 0.000
y -0.046 1.922 0.000
z 0.000 0.000 1.228


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