Vibrational Frequencies calculated at mPW1PW91/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
1384 |
1317 |
8.12 |
|
|
|
2 |
A1 |
1286 |
1224 |
394.14 |
|
|
|
3 |
A1 |
1171 |
1114 |
179.67 |
|
|
|
4 |
A1 |
785 |
747 |
2.19 |
|
|
|
5 |
A1 |
666 |
633 |
5.19 |
|
|
|
6 |
A1 |
538 |
512 |
8.08 |
|
|
|
7 |
A1 |
377 |
359 |
0.02 |
|
|
|
8 |
A1 |
310 |
295 |
0.45 |
|
|
|
9 |
A1 |
141 |
134 |
0.71 |
|
|
|
10 |
A2 |
1238 |
1178 |
0.00 |
|
|
|
11 |
A2 |
561 |
534 |
0.00 |
|
|
|
12 |
A2 |
347 |
330 |
0.00 |
|
|
|
13 |
A2 |
222 |
211 |
0.00 |
|
|
|
14 |
A2 |
10 |
9 |
0.00 |
|
|
|
15 |
B1 |
1286 |
1224 |
616.91 |
|
|
|
16 |
B1 |
1233 |
1174 |
101.01 |
|
|
|
17 |
B1 |
619 |
589 |
0.80 |
|
|
|
18 |
B1 |
456 |
434 |
3.05 |
|
|
|
19 |
B1 |
206 |
196 |
3.21 |
|
|
|
20 |
B1 |
72 |
68 |
0.02 |
|
|
|
21 |
B2 |
1360 |
1294 |
148.40 |
|
|
|
22 |
B2 |
1224 |
1165 |
57.11 |
|
|
|
23 |
B2 |
1018 |
969 |
227.24 |
|
|
|
24 |
B2 |
729 |
694 |
56.65 |
|
|
|
25 |
B2 |
531 |
505 |
6.63 |
|
|
|
26 |
B2 |
334 |
318 |
0.05 |
|
|
|
27 |
B2 |
265 |
252 |
2.56 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9182.4 cm
-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 8739.8 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 mPW1PW91/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.185 |
|
|
|
2 |
C |
0.970 |
|
|
|
3 |
C |
0.970 |
|
|
|
4 |
F |
-0.247 |
|
|
|
5 |
F |
-0.247 |
|
|
|
6 |
F |
-0.282 |
|
|
|
7 |
F |
-0.282 |
|
|
|
8 |
F |
-0.266 |
|
|
|
9 |
F |
-0.266 |
|
|
|
10 |
F |
-0.266 |
|
|
|
11 |
F |
-0.266 |
|
|
|
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 |
-0.151 |
0.151 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.373 |
0.000 |
0.000 |
y |
0.000 |
-58.054 |
0.000 |
z |
0.000 |
0.000 |
-58.288 |
|
Traceless |
| x | y | z |
x |
-0.202 |
0.000 |
0.000 |
y |
0.000 |
0.277 |
0.000 |
z |
0.000 |
0.000 |
-0.074 |
|
Polar |
3z2-r2 | -0.149 |
x2-y2 | -0.319 |
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 |
6.238 |
0.000 |
0.000 |
y |
0.000 |
6.494 |
0.000 |
z |
0.000 |
0.000 |
6.147 |
<r2> (average value of r
2) Å
2
<r2> |
369.503 |
(<r2>)1/2 |
19.222 |