Vibrational Frequencies calculated at mPW1PW91/3-21G
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 |
3156 |
3012 |
0.00 |
|
|
|
2 |
Ag |
1497 |
1429 |
0.00 |
|
|
|
3 |
Ag |
1166 |
1113 |
0.00 |
|
|
|
4 |
Ag |
1107 |
1057 |
0.00 |
|
|
|
5 |
Ag |
602 |
575 |
0.00 |
|
|
|
6 |
Ag |
348 |
332 |
0.00 |
|
|
|
7 |
Au |
1413 |
1349 |
52.20 |
|
|
|
8 |
Au |
1211 |
1156 |
223.23 |
|
|
|
9 |
Au |
187 |
178 |
3.58 |
|
|
|
10 |
Au |
86 |
82 |
2.21 |
|
|
|
11 |
Bg |
1430 |
1365 |
0.00 |
|
|
|
12 |
Bg |
1158 |
1106 |
0.00 |
|
|
|
13 |
Bg |
473 |
451 |
0.00 |
|
|
|
14 |
Bu |
3173 |
3029 |
53.58 |
|
|
|
15 |
Bu |
1361 |
1299 |
20.34 |
|
|
|
16 |
Bu |
1146 |
1094 |
154.07 |
|
|
|
17 |
Bu |
514 |
491 |
12.73 |
|
|
|
18 |
Bu |
385 |
368 |
58.29 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10207.0 cm
-1
Scaled (by 0.9546) Zero Point Vibrational Energy (zpe) 9743.6 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 mPW1PW91/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.324 |
|
|
|
2 |
C |
0.324 |
|
|
|
3 |
H |
0.250 |
|
|
|
4 |
H |
0.250 |
|
|
|
5 |
F |
-0.287 |
|
|
|
6 |
F |
-0.287 |
|
|
|
7 |
F |
-0.287 |
|
|
|
8 |
F |
-0.287 |
|
|
|
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 |
-27.864 |
-2.703 |
0.000 |
y |
-2.703 |
-34.709 |
0.000 |
z |
0.000 |
0.000 |
-35.135 |
|
Traceless |
| x | y | z |
x |
7.058 |
-2.703 |
0.000 |
y |
-2.703 |
-3.210 |
0.000 |
z |
0.000 |
0.000 |
-3.848 |
|
Polar |
3z2-r2 | -7.696 |
x2-y2 | 6.845 |
xy | -2.703 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.842 |
0.033 |
0.000 |
y |
0.033 |
2.764 |
0.000 |
z |
0.000 |
0.000 |
3.129 |
<r2> (average value of r
2) Å
2
<r2> |
144.332 |
(<r2>)1/2 |
12.014 |