Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVDZ
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 |
3122 |
3002 |
0.00 |
|
|
|
2 |
Ag |
1461 |
1405 |
0.00 |
|
|
|
3 |
Ag |
1164 |
1119 |
0.00 |
|
|
|
4 |
Ag |
1109 |
1067 |
0.00 |
|
|
|
5 |
Ag |
622 |
598 |
0.00 |
|
|
|
6 |
Ag |
358 |
344 |
0.00 |
|
|
|
7 |
Au |
1329 |
1278 |
24.39 |
|
|
|
8 |
Au |
1154 |
1110 |
419.09 |
|
|
|
9 |
Au |
200 |
193 |
1.77 |
|
|
|
10 |
Au |
80 |
77 |
2.30 |
|
|
|
11 |
Bg |
1358 |
1306 |
0.00 |
|
|
|
12 |
Bg |
1116 |
1073 |
0.00 |
|
|
|
13 |
Bg |
481 |
462 |
0.00 |
|
|
|
14 |
Bu |
3132 |
3012 |
33.68 |
|
|
|
15 |
Bu |
1301 |
1251 |
20.14 |
|
|
|
16 |
Bu |
1138 |
1095 |
220.89 |
|
|
|
17 |
Bu |
534 |
514 |
9.21 |
|
|
|
18 |
Bu |
407 |
391 |
45.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10032.3 cm
-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 9647.1 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.118 |
|
|
|
2 |
C |
1.118 |
|
|
|
3 |
H |
-0.247 |
|
|
|
4 |
H |
-0.247 |
|
|
|
5 |
F |
-0.436 |
|
|
|
6 |
F |
-0.436 |
|
|
|
7 |
F |
-0.436 |
|
|
|
8 |
F |
-0.436 |
|
|
|
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 |
-28.832 |
-2.973 |
0.000 |
y |
-2.973 |
-35.284 |
0.000 |
z |
0.000 |
0.000 |
-35.769 |
|
Traceless |
| x | y | z |
x |
6.694 |
-2.973 |
0.000 |
y |
-2.973 |
-2.984 |
0.000 |
z |
0.000 |
0.000 |
-3.710 |
|
Polar |
3z2-r2 | -7.421 |
x2-y2 | 6.452 |
xy | -2.973 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.274 |
0.080 |
0.000 |
y |
0.080 |
4.610 |
0.000 |
z |
0.000 |
0.000 |
4.714 |
<r2> (average value of r
2) Å
2
<r2> |
143.526 |
(<r2>)1/2 |
11.980 |