Vibrational Frequencies calculated at B97D3/cc-pVTZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
1846 |
1820 |
0.00 |
|
|
|
2 |
Ag |
770 |
759 |
0.00 |
|
|
|
3 |
Ag |
392 |
386 |
0.00 |
|
|
|
4 |
Au |
191 |
188 |
0.00 |
|
|
|
5 |
B1u |
1152 |
1135 |
359.35 |
|
|
|
6 |
B1u |
542 |
534 |
1.46 |
|
|
|
7 |
B2g |
492 |
485 |
0.00 |
|
|
|
8 |
B2u |
1281 |
1263 |
415.40 |
|
|
|
9 |
B2u |
210 |
207 |
3.99 |
|
|
|
10 |
B3g |
1284 |
1266 |
0.00 |
|
|
|
11 |
B3g |
537 |
529 |
0.00 |
|
|
|
12 |
B3u |
406 |
400 |
1.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4550.5 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 4486.8 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.
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.228 |
|
|
|
2 |
C |
0.228 |
|
|
|
3 |
F |
-0.114 |
|
|
|
4 |
F |
-0.114 |
|
|
|
5 |
F |
-0.114 |
|
|
|
6 |
F |
-0.114 |
|
|
|
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 |
| x | y | z |
x |
-29.142 |
0.000 |
0.000 |
y |
0.000 |
-31.509 |
0.000 |
z |
0.000 |
0.000 |
-31.471 |
|
Traceless |
| x | y | z |
x |
2.348 |
0.000 |
0.000 |
y |
0.000 |
-1.203 |
0.000 |
z |
0.000 |
0.000 |
-1.145 |
|
Polar |
3z2-r2 | -2.290 |
x2-y2 | 2.367 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.481 |
0.000 |
0.000 |
y |
0.000 |
3.952 |
0.000 |
z |
0.000 |
0.000 |
5.246 |
<r2> (average value of r
2) Å
2
<r2> |
138.674 |
(<r2>)1/2 |
11.776 |