Vibrational Frequencies calculated at PBE1PBE/3-21G
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3145 |
3021 |
0.00 |
|
|
|
2 |
Ag |
1495 |
1436 |
0.00 |
|
|
|
3 |
Ag |
1168 |
1121 |
0.00 |
|
|
|
4 |
Ag |
1108 |
1064 |
0.00 |
|
|
|
5 |
Ag |
603 |
579 |
0.00 |
|
|
|
6 |
Ag |
347 |
334 |
0.00 |
|
|
|
7 |
Au |
1411 |
1355 |
55.37 |
|
|
|
8 |
Au |
1215 |
1167 |
218.87 |
|
|
|
9 |
Au |
185 |
178 |
3.50 |
|
|
|
10 |
Au |
86 |
83 |
2.19 |
|
|
|
11 |
Bg |
1428 |
1371 |
0.00 |
|
|
|
12 |
Bg |
1162 |
1116 |
0.00 |
|
|
|
13 |
Bg |
473 |
454 |
0.00 |
|
|
|
14 |
Bu |
3163 |
3037 |
53.88 |
|
|
|
15 |
Bu |
1357 |
1303 |
20.39 |
|
|
|
16 |
Bu |
1149 |
1104 |
152.45 |
|
|
|
17 |
Bu |
514 |
493 |
12.64 |
|
|
|
18 |
Bu |
384 |
368 |
57.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10195.4 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 9791.7 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.321 |
|
|
|
2 |
C |
0.321 |
|
|
|
3 |
H |
0.249 |
|
|
|
4 |
H |
0.249 |
|
|
|
5 |
F |
-0.285 |
|
|
|
6 |
F |
-0.285 |
|
|
|
7 |
F |
-0.285 |
|
|
|
8 |
F |
-0.285 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.944 |
-2.661 |
0.000 |
y |
-2.661 |
-34.711 |
0.000 |
z |
0.000 |
0.000 |
-35.128 |
|
Traceless |
| x | y | z |
x |
6.976 |
-2.661 |
0.000 |
y |
-2.661 |
-3.175 |
0.000 |
z |
0.000 |
0.000 |
-3.800 |
|
Polar |
3z2-r2 | -7.601 |
x2-y2 | 6.767 |
xy | -2.661 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.861 |
0.031 |
0.000 |
y |
0.031 |
2.769 |
0.000 |
z |
0.000 |
0.000 |
3.133 |
<r2> (average value of r
2) Å
2
<r2> |
144.251 |
(<r2>)1/2 |
12.010 |