Vibrational Frequencies calculated at B1B95/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' |
906 |
867 |
4.99 |
|
|
|
2 |
A' |
694 |
664 |
13.22 |
|
|
|
3 |
A' |
591 |
565 |
3.94 |
|
|
|
4 |
A' |
440 |
421 |
0.69 |
|
|
|
5 |
A' |
256 |
245 |
1.85 |
|
|
|
6 |
A" |
1273 |
1218 |
424.01 |
|
|
|
7 |
A" |
616 |
589 |
4.94 |
|
|
|
8 |
A" |
434 |
415 |
0.00 |
|
|
|
9 |
A" |
129 |
123 |
0.00 |
|
|
|
10 |
A' |
1317 |
1260 |
341.04 |
|
|
|
11 |
A' |
1232 |
1179 |
373.83 |
|
|
|
12 |
A' |
1042 |
997 |
32.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4464.7 cm
-1
Scaled (by 0.9569) Zero Point Vibrational Energy (zpe) 4272.3 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 B1B95/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.459 |
|
|
|
2 |
O |
-0.012 |
|
|
|
3 |
F |
-0.091 |
|
|
|
4 |
F |
-0.118 |
|
|
|
5 |
F |
-0.119 |
|
|
|
6 |
F |
-0.119 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.328 |
0.221 |
0.000 |
0.395 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.188 |
0.025 |
0.000 |
y |
0.025 |
-30.878 |
0.000 |
z |
0.000 |
0.000 |
-30.926 |
|
Traceless |
| x | y | z |
x |
-0.286 |
0.025 |
0.000 |
y |
0.025 |
0.179 |
0.000 |
z |
0.000 |
0.000 |
0.107 |
|
Polar |
3z2-r2 | 0.214 |
x2-y2 | -0.310 |
xy | 0.025 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.150 |
0.542 |
0.000 |
y |
0.542 |
3.426 |
0.000 |
z |
0.000 |
0.000 |
2.590 |
<r2> (average value of r
2) Å
2
<r2> |
118.645 |
(<r2>)1/2 |
10.892 |