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All results from a given calculation for C6F6 (hexafluorobenzene)

using model chemistry: B3LYP/CEP-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes D6H 1A1G
Energy calculated at B3LYP/CEP-31G
 hartrees
Energy at 0K-178.758321
Energy at 298.15K-178.759146
HF Energy-178.758321
Nuclear repulsion energy373.159147
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/CEP-31G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1g 1452 1406 0.00      
2 A1g 536 519 0.00      
3 A2g 739 715 0.00      
4 A2u 208 201 9.50      
5 B1u 1260 1220 0.00      
6 B1u 560 543 0.00      
7 B2g 665 644 0.00      
8 B2g 174 168 0.00      
9 B2u 1360 1317 0.00      
10 B2u 262 254 0.00      
11 E1g 369 357 0.00      
11 E1g 369 357 0.00      
12 E1u 1507 1459 229.76      
12 E1u 1507 1459 229.88      
13 E1u 950 920 181.20      
13 E1u 950 920 181.22      
14 E1u 297 288 2.93      
14 E1u 297 288 2.93      
15 E2g 1668 1615 0.00      
15 E2g 1668 1615 0.00      
16 E2g 1107 1072 0.00      
16 E2g 1107 1072 0.00      
17 E2g 426 413 0.00      
17 E2g 426 413 0.00      
18 E2g 254 246 0.00      
18 E2g 254 246 0.00      
19 E2u 623 603 0.00      
19 E2u 623 603 0.00      
20 E2u 129 125 0.00      
20 E2u 129 125 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 10937.4 cm-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 10591.8 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/CEP-31G
ABC
0.03240 0.03240 0.01620

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G

Point Group is D6h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 1.418 0.000
C2 1.228 0.709 0.000
C3 1.228 -0.709 0.000
C4 0.000 -1.418 0.000
C5 -1.228 -0.709 0.000
C6 -1.228 0.709 0.000
F7 0.000 2.803 0.000
F8 2.428 1.402 0.000
F9 2.428 -1.402 0.000
F10 0.000 -2.803 0.000
F11 -2.428 -1.402 0.000
F12 -2.428 1.402 0.000

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 C6 F7 F8 F9 F10 F11 F12
C11.41842.45672.83682.45671.41841.38472.42763.72094.22153.72092.4276
C21.41841.41842.45672.83682.45672.42761.38472.42763.72094.22153.7209
C32.45671.41841.41842.45672.83683.72092.42761.38472.42763.72094.2215
C42.83682.45671.41841.41842.45674.22153.72092.42761.38472.42763.7209
C52.45672.83682.45671.41841.41843.72094.22153.72092.42761.38472.4276
C61.41842.45672.83682.45671.41842.42763.72094.22153.72092.42761.3847
F71.38472.42763.72094.22153.72092.42762.80314.85515.60624.85512.8031
F82.42761.38472.42763.72094.22153.72092.80312.80314.85515.60624.8551
F93.72092.42761.38472.42763.72094.22154.85512.80312.80314.85515.6062
F104.22153.72092.42761.38472.42763.72095.60624.85512.80312.80314.8551
F113.72094.22153.72092.42761.38472.42764.85515.60624.85512.80312.8031
F122.42763.72094.22153.72092.42761.38472.80314.85515.60624.85512.8031

picture of hexafluorobenzene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 C3 120.000 C1 C2 F8 120.000
C1 C6 C5 120.000 C1 C6 F12 120.000
C2 C1 C6 120.000 C2 C1 F7 120.000
C2 C3 C4 120.000 C2 C3 F9 120.000
C3 C2 F8 120.000 C3 C4 C5 120.000
C3 C4 F10 120.000 C4 C3 F9 120.000
C4 C5 C6 120.000 C4 C5 F11 120.000
C5 C4 F10 120.000 C5 C6 F12 120.000
C6 C1 F7 120.000 C6 C5 F11 120.000
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.090      
2 C 0.090      
3 C 0.090      
4 C 0.090      
5 C 0.090      
6 C 0.090      
7 F -0.090      
8 F -0.090      
9 F -0.090      
10 F -0.090      
11 F -0.090      
12 F -0.090      


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


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -74.822 0.000 0.000
y 0.000 -74.822 0.000
z 0.000 0.000 -60.629
Traceless
 xyz
x -7.096 0.000 0.000
y 0.000 -7.096 0.000
z 0.000 0.000 14.192
Polar
3z2-r228.384
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 11.985 0.000 0.000
y 0.000 11.988 0.000
z 0.000 0.000 3.683


<r2> (average value of r2) Å2
<r2> 422.071
(<r2>)1/2 20.544