Vibrational Frequencies calculated at B97D3/TZVP
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A' |
1888 |
1861 |
219.69 |
|
|
|
2 |
A' |
1244 |
1226 |
68.05 |
|
|
|
3 |
A' |
1171 |
1154 |
354.74 |
|
|
|
4 |
A' |
1040 |
1025 |
287.71 |
|
|
|
5 |
A' |
768 |
757 |
8.13 |
|
|
|
6 |
A' |
671 |
661 |
36.42 |
|
|
|
7 |
A' |
569 |
561 |
1.25 |
|
|
|
8 |
A' |
409 |
403 |
1.49 |
|
|
|
9 |
A' |
371 |
365 |
0.08 |
|
|
|
10 |
A' |
230 |
227 |
3.21 |
|
|
|
11 |
A" |
1114 |
1098 |
307.70 |
|
|
|
12 |
A" |
736 |
725 |
20.00 |
|
|
|
13 |
A" |
503 |
495 |
5.32 |
|
|
|
14 |
A" |
235 |
232 |
5.41 |
|
|
|
15 |
A" |
44 |
44 |
0.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5495.3 cm
-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 5416.1 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/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.370 |
|
|
|
2 |
C |
0.257 |
|
|
|
3 |
O |
-0.170 |
|
|
|
4 |
F |
-0.106 |
|
|
|
5 |
F |
-0.119 |
|
|
|
6 |
F |
-0.119 |
|
|
|
7 |
F |
-0.114 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.486 |
0.303 |
0.000 |
0.573 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-39.202 |
-1.065 |
0.000 |
y |
-1.065 |
-38.321 |
0.000 |
z |
0.000 |
0.000 |
-35.259 |
|
Traceless |
| x | y | z |
x |
-2.412 |
-1.065 |
0.000 |
y |
-1.065 |
-1.091 |
0.000 |
z |
0.000 |
0.000 |
3.503 |
|
Polar |
3z2-r2 | 7.006 |
x2-y2 | -0.880 |
xy | -1.065 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.942 |
0.208 |
0.000 |
y |
0.208 |
4.306 |
0.000 |
z |
0.000 |
0.000 |
3.429 |
<r2> (average value of r
2) Å
2
<r2> |
166.305 |
(<r2>)1/2 |
12.896 |