Vibrational Frequencies calculated at B1B95/6-31+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 |
A' |
1880 |
1799 |
176.76 |
|
|
|
2 |
A' |
1430 |
1368 |
250.02 |
|
|
|
3 |
A' |
1373 |
1313 |
229.67 |
|
|
|
4 |
A' |
1245 |
1191 |
217.24 |
|
|
|
5 |
A' |
1239 |
1186 |
136.72 |
|
|
|
6 |
A' |
1056 |
1010 |
303.46 |
|
|
|
7 |
A' |
777 |
743 |
12.93 |
|
|
|
8 |
A' |
657 |
629 |
17.68 |
|
|
|
9 |
A' |
600 |
574 |
0.42 |
|
|
|
10 |
A' |
513 |
490 |
4.35 |
|
|
|
11 |
A' |
369 |
353 |
0.77 |
|
|
|
12 |
A' |
360 |
344 |
0.77 |
|
|
|
13 |
A' |
244 |
234 |
1.06 |
|
|
|
14 |
A' |
205 |
196 |
1.76 |
|
|
|
15 |
A" |
1198 |
1146 |
322.27 |
|
|
|
16 |
A" |
660 |
632 |
2.96 |
|
|
|
17 |
A" |
568 |
543 |
0.76 |
|
|
|
18 |
A" |
460 |
440 |
3.35 |
|
|
|
19 |
A" |
242 |
232 |
0.93 |
|
|
|
20 |
A" |
123 |
118 |
0.41 |
|
|
|
21 |
A" |
26 |
25 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7612.4 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 7282.0 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.567 |
|
|
|
2 |
C |
0.184 |
|
|
|
3 |
C |
0.929 |
|
|
|
4 |
F |
-0.260 |
|
|
|
5 |
F |
-0.268 |
|
|
|
6 |
F |
-0.307 |
|
|
|
7 |
F |
-0.312 |
|
|
|
8 |
F |
-0.267 |
|
|
|
9 |
F |
-0.267 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.237 |
1.060 |
0.000 |
1.086 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.015 |
0.132 |
0.000 |
y |
0.132 |
-48.155 |
0.000 |
z |
0.000 |
0.000 |
-45.919 |
|
Traceless |
| x | y | z |
x |
-1.978 |
0.132 |
0.000 |
y |
0.132 |
-0.688 |
0.000 |
z |
0.000 |
0.000 |
2.666 |
|
Polar |
3z2-r2 | 5.332 |
x2-y2 | -0.860 |
xy | 0.132 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.782 |
0.435 |
0.000 |
y |
0.435 |
7.509 |
0.000 |
z |
0.000 |
0.000 |
4.485 |
<r2> (average value of r
2) Å
2
<r2> |
294.153 |
(<r2>)1/2 |
17.151 |