Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3099 |
3048 |
13.55 |
47.82 |
0.74 |
0.85 |
2 |
A' |
3010 |
2961 |
2.82 |
111.85 |
0.01 |
0.02 |
3 |
A' |
2983 |
2934 |
65.54 |
93.50 |
0.32 |
0.49 |
4 |
A' |
1469 |
1444 |
4.44 |
16.44 |
0.75 |
0.86 |
5 |
A' |
1406 |
1383 |
69.66 |
5.11 |
0.74 |
0.85 |
6 |
A' |
1362 |
1339 |
7.59 |
1.45 |
0.73 |
0.84 |
7 |
A' |
1142 |
1123 |
35.44 |
1.64 |
0.04 |
0.08 |
8 |
A' |
1118 |
1100 |
83.66 |
4.70 |
0.74 |
0.85 |
9 |
A' |
860 |
846 |
5.48 |
6.52 |
0.26 |
0.41 |
10 |
A' |
549 |
540 |
4.66 |
0.88 |
0.55 |
0.71 |
11 |
A' |
447 |
439 |
9.91 |
1.10 |
0.66 |
0.80 |
12 |
A" |
3096 |
3045 |
11.42 |
57.12 |
0.75 |
0.86 |
13 |
A" |
1471 |
1446 |
0.08 |
11.77 |
0.75 |
0.86 |
14 |
A" |
1373 |
1351 |
37.20 |
11.05 |
0.75 |
0.86 |
15 |
A" |
1138 |
1119 |
127.08 |
3.05 |
0.75 |
0.86 |
16 |
A" |
939 |
923 |
50.83 |
5.26 |
0.75 |
0.86 |
17 |
A" |
366 |
360 |
0.15 |
0.28 |
0.75 |
0.86 |
18 |
A" |
251 |
247 |
0.07 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 13038.8 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 12823.6 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.386 |
|
|
|
2 |
C |
-0.543 |
|
|
|
3 |
H |
0.127 |
|
|
|
4 |
F |
-0.258 |
|
|
|
5 |
F |
-0.258 |
|
|
|
6 |
H |
0.189 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.177 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.327 |
1.788 |
0.000 |
1.818 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.383 |
0.448 |
0.000 |
y |
0.448 |
-22.330 |
0.000 |
z |
0.000 |
0.000 |
-24.323 |
|
Traceless |
| x | y | z |
x |
1.944 |
0.448 |
0.000 |
y |
0.448 |
0.523 |
0.000 |
z |
0.000 |
0.000 |
-2.466 |
|
Polar |
3z2-r2 | -4.933 |
x2-y2 | 0.947 |
xy | 0.448 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.616 |
-0.093 |
0.000 |
y |
-0.093 |
3.571 |
0.000 |
z |
0.000 |
0.000 |
3.577 |
<r2> (average value of r
2) Å
2
<r2> |
72.659 |
(<r2>)1/2 |
8.524 |