Vibrational Frequencies calculated at PBE1PBE/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' |
3138 |
2982 |
29.58 |
|
|
|
2 |
A' |
1484 |
1410 |
1.36 |
|
|
|
3 |
A' |
1358 |
1291 |
178.96 |
|
|
|
4 |
A' |
1247 |
1185 |
190.94 |
|
|
|
5 |
A' |
1181 |
1122 |
111.60 |
|
|
|
6 |
A' |
892 |
848 |
43.33 |
|
|
|
7 |
A' |
732 |
696 |
32.96 |
|
|
|
8 |
A' |
579 |
550 |
14.87 |
|
|
|
9 |
A' |
520 |
494 |
7.56 |
|
|
|
10 |
A' |
361 |
343 |
0.03 |
|
|
|
11 |
A' |
237 |
225 |
3.52 |
|
|
|
12 |
A" |
1421 |
1351 |
21.74 |
|
|
|
13 |
A" |
1286 |
1223 |
354.12 |
|
|
|
14 |
A" |
1206 |
1146 |
95.65 |
|
|
|
15 |
A" |
587 |
558 |
0.77 |
|
|
|
16 |
A" |
415 |
394 |
1.09 |
|
|
|
17 |
A" |
200 |
190 |
2.19 |
|
|
|
18 |
A" |
61 |
58 |
0.73 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 8452.8 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 8032.7 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 PBE1PBE/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.768 |
|
|
|
2 |
C |
0.353 |
|
|
|
3 |
F |
-0.250 |
|
|
|
4 |
F |
-0.257 |
|
|
|
5 |
F |
-0.257 |
|
|
|
6 |
F |
-0.266 |
|
|
|
7 |
F |
-0.266 |
|
|
|
8 |
H |
0.176 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.357 |
-0.070 |
0.000 |
1.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.187 |
-0.714 |
0.000 |
y |
-0.714 |
-37.312 |
0.000 |
z |
0.000 |
0.000 |
-37.130 |
|
Traceless |
| x | y | z |
x |
4.034 |
-0.714 |
0.000 |
y |
-0.714 |
-2.153 |
0.000 |
z |
0.000 |
0.000 |
-1.881 |
|
Polar |
3z2-r2 | -3.762 |
x2-y2 | 4.125 |
xy | -0.714 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.473 |
0.019 |
0.000 |
y |
0.019 |
3.438 |
0.000 |
z |
0.000 |
0.000 |
3.555 |
<r2> (average value of r
2) Å
2
<r2> |
165.774 |
(<r2>)1/2 |
12.875 |