Vibrational Frequencies calculated at TPSSh/6-31G
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' |
1823 |
1754 |
141.47 |
|
|
|
2 |
A' |
1365 |
1313 |
176.23 |
|
|
|
3 |
A' |
1294 |
1245 |
166.13 |
|
|
|
4 |
A' |
1178 |
1133 |
24.23 |
|
|
|
5 |
A' |
1170 |
1126 |
216.05 |
|
|
|
6 |
A' |
989 |
952 |
238.97 |
|
|
|
7 |
A' |
710 |
683 |
9.36 |
|
|
|
8 |
A' |
606 |
583 |
19.10 |
|
|
|
9 |
A' |
562 |
540 |
1.41 |
|
|
|
10 |
A' |
466 |
449 |
6.26 |
|
|
|
11 |
A' |
349 |
336 |
2.70 |
|
|
|
12 |
A' |
337 |
324 |
0.50 |
|
|
|
13 |
A' |
238 |
229 |
0.96 |
|
|
|
14 |
A' |
170 |
164 |
2.51 |
|
|
|
15 |
A" |
1135 |
1092 |
259.29 |
|
|
|
16 |
A" |
625 |
601 |
2.29 |
|
|
|
17 |
A" |
515 |
495 |
0.70 |
|
|
|
18 |
A" |
420 |
404 |
5.76 |
|
|
|
19 |
A" |
226 |
218 |
1.86 |
|
|
|
20 |
A" |
119 |
114 |
0.67 |
|
|
|
21 |
A" |
0i |
0i |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7148.1 cm
-1
Scaled (by 0.9621) Zero Point Vibrational Energy (zpe) 6877.2 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 TPSSh/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.564 |
|
|
|
2 |
C |
0.205 |
|
|
|
3 |
C |
0.758 |
|
|
|
4 |
F |
-0.243 |
|
|
|
5 |
F |
-0.240 |
|
|
|
6 |
F |
-0.273 |
|
|
|
7 |
F |
-0.261 |
|
|
|
8 |
F |
-0.256 |
|
|
|
9 |
F |
-0.256 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.130 |
1.101 |
0.000 |
1.108 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.924 |
0.520 |
0.000 |
y |
0.520 |
6.450 |
0.000 |
z |
0.000 |
0.000 |
3.049 |
<r2> (average value of r
2) Å
2
<r2> |
305.404 |
(<r2>)1/2 |
17.476 |