Vibrational Frequencies calculated at SVWN/6-311G**
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 |
3019 |
2987 |
0.00 |
|
|
|
2 |
Ag |
1348 |
1334 |
0.00 |
|
|
|
3 |
Ag |
1252 |
1239 |
0.00 |
|
|
|
4 |
Ag |
1119 |
1107 |
0.00 |
|
|
|
5 |
Ag |
1077 |
1065 |
0.00 |
|
|
|
6 |
Ag |
804 |
796 |
0.00 |
|
|
|
7 |
Ag |
517 |
512 |
0.00 |
|
|
|
8 |
Ag |
369 |
365 |
0.00 |
|
|
|
9 |
Ag |
267 |
264 |
0.00 |
|
|
|
10 |
Au |
3032 |
3000 |
9.90 |
|
|
|
11 |
Au |
1266 |
1253 |
18.08 |
|
|
|
12 |
Au |
1179 |
1167 |
28.98 |
|
|
|
13 |
Au |
1139 |
1127 |
264.84 |
|
|
|
14 |
Au |
764 |
756 |
244.57 |
|
|
|
15 |
Au |
398 |
394 |
2.29 |
|
|
|
16 |
Au |
355 |
351 |
27.85 |
|
|
|
17 |
Au |
167 |
165 |
1.42 |
|
|
|
18 |
Au |
71 |
70 |
0.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9070.7 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 8976.4 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 SVWN/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.079 |
|
|
|
2 |
C |
-0.079 |
|
|
|
3 |
H |
0.231 |
|
|
|
4 |
H |
0.231 |
|
|
|
5 |
F |
-0.150 |
|
|
|
6 |
F |
-0.150 |
|
|
|
7 |
Cl |
-0.002 |
|
|
|
8 |
Cl |
-0.002 |
|
|
|
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 |
-47.090 |
-0.659 |
-3.398 |
y |
-0.659 |
-49.932 |
-0.456 |
z |
-3.398 |
-0.456 |
-48.972 |
|
Traceless |
| x | y | z |
x |
2.362 |
-0.659 |
-3.398 |
y |
-0.659 |
-1.901 |
-0.456 |
z |
-3.398 |
-0.456 |
-0.461 |
|
Polar |
3z2-r2 | -0.922 |
x2-y2 | 2.842 |
xy | -0.659 |
xz | -3.398 |
yz | -0.456 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.533 |
-1.710 |
0.943 |
y |
-1.710 |
8.256 |
-1.917 |
z |
0.943 |
-1.917 |
6.338 |
<r2> (average value of r
2) Å
2
<r2> |
252.134 |
(<r2>)1/2 |
15.879 |