Vibrational Frequencies calculated at B97D3/6-311+G(3df,2p)
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 |
1285 |
1268 |
6.72 |
|
|
|
2 |
A1 |
1182 |
1166 |
376.80 |
|
|
|
3 |
A1 |
1102 |
1087 |
171.26 |
|
|
|
4 |
A1 |
749 |
739 |
1.42 |
|
|
|
5 |
A1 |
641 |
633 |
5.59 |
|
|
|
6 |
A1 |
523 |
516 |
3.75 |
|
|
|
7 |
A1 |
369 |
364 |
0.00 |
|
|
|
8 |
A1 |
298 |
294 |
0.33 |
|
|
|
9 |
A1 |
147 |
145 |
0.54 |
|
|
|
10 |
A2 |
1132 |
1118 |
0.00 |
|
|
|
11 |
A2 |
544 |
537 |
0.00 |
|
|
|
12 |
A2 |
338 |
334 |
0.00 |
|
|
|
13 |
A2 |
222 |
220 |
0.00 |
|
|
|
14 |
A2 |
4i |
4i |
0.00 |
|
|
|
15 |
B1 |
1184 |
1169 |
601.80 |
|
|
|
16 |
B1 |
1131 |
1116 |
90.94 |
|
|
|
17 |
B1 |
593 |
585 |
0.15 |
|
|
|
18 |
B1 |
445 |
439 |
1.58 |
|
|
|
19 |
B1 |
213 |
210 |
2.37 |
|
|
|
20 |
B1 |
77 |
76 |
0.02 |
|
|
|
21 |
B2 |
1249 |
1232 |
148.79 |
|
|
|
22 |
B2 |
1120 |
1105 |
39.47 |
|
|
|
23 |
B2 |
964 |
951 |
235.77 |
|
|
|
24 |
B2 |
706 |
697 |
43.77 |
|
|
|
25 |
B2 |
516 |
510 |
3.62 |
|
|
|
26 |
B2 |
324 |
320 |
0.15 |
|
|
|
27 |
B2 |
264 |
261 |
1.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8655.8 cm
-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 8543.3 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 B97D3/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.886 |
|
|
|
2 |
C |
1.436 |
|
|
|
3 |
C |
1.436 |
|
|
|
4 |
F |
-0.497 |
|
|
|
5 |
F |
-0.497 |
|
|
|
6 |
F |
-0.471 |
|
|
|
7 |
F |
-0.471 |
|
|
|
8 |
F |
-0.456 |
|
|
|
9 |
F |
-0.456 |
|
|
|
10 |
F |
-0.456 |
|
|
|
11 |
F |
-0.456 |
|
|
|
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 |
-0.135 |
0.135 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-58.035 |
0.000 |
0.000 |
y |
0.000 |
-57.834 |
0.000 |
z |
0.000 |
0.000 |
-57.983 |
|
Traceless |
| x | y | z |
x |
-0.126 |
0.000 |
0.000 |
y |
0.000 |
0.175 |
0.000 |
z |
0.000 |
0.000 |
-0.049 |
|
Polar |
3z2-r2 | -0.097 |
x2-y2 | -0.201 |
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 |
6.917 |
0.000 |
0.000 |
y |
0.000 |
7.441 |
0.000 |
z |
0.000 |
0.000 |
6.898 |
<r2> (average value of r
2) Å
2
<r2> |
375.239 |
(<r2>)1/2 |
19.371 |