Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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 |
2963 |
2947 |
0.00 |
|
|
|
2 |
Ag |
1403 |
1395 |
0.00 |
|
|
|
3 |
Ag |
1102 |
1096 |
0.00 |
|
|
|
4 |
Ag |
1074 |
1068 |
0.00 |
|
|
|
5 |
Ag |
602 |
598 |
0.00 |
|
|
|
6 |
Ag |
347 |
345 |
0.00 |
|
|
|
7 |
Au |
1326 |
1319 |
29.18 |
|
|
|
8 |
Au |
1099 |
1093 |
331.76 |
|
|
|
9 |
Au |
192 |
191 |
1.67 |
|
|
|
10 |
Au |
75 |
75 |
1.46 |
|
|
|
11 |
Bg |
1352 |
1345 |
0.00 |
|
|
|
12 |
Bg |
1062 |
1057 |
0.00 |
|
|
|
13 |
Bg |
463 |
460 |
0.00 |
|
|
|
14 |
Bu |
2975 |
2959 |
70.91 |
|
|
|
15 |
Bu |
1283 |
1276 |
26.50 |
|
|
|
16 |
Bu |
1093 |
1087 |
181.80 |
|
|
|
17 |
Bu |
523 |
520 |
6.28 |
|
|
|
18 |
Bu |
392 |
390 |
35.34 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9662.7 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9609.5 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 BLYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.027 |
|
|
|
2 |
C |
0.027 |
|
|
|
3 |
H |
0.094 |
|
|
|
4 |
H |
0.094 |
|
|
|
5 |
F |
-0.061 |
|
|
|
6 |
F |
-0.061 |
|
|
|
7 |
F |
-0.061 |
|
|
|
8 |
F |
-0.061 |
|
|
|
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 |
-28.506 |
-2.268 |
0.000 |
y |
-2.268 |
-33.606 |
0.000 |
z |
0.000 |
0.000 |
-34.072 |
|
Traceless |
| x | y | z |
x |
5.333 |
-2.268 |
0.000 |
y |
-2.268 |
-2.318 |
0.000 |
z |
0.000 |
0.000 |
-3.016 |
|
Polar |
3z2-r2 | -6.031 |
x2-y2 | 5.100 |
xy | -2.268 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.975 |
-0.022 |
0.000 |
y |
-0.022 |
4.168 |
0.000 |
z |
0.000 |
0.000 |
4.176 |
<r2> (average value of r
2) Å
2
<r2> |
144.798 |
(<r2>)1/2 |
12.033 |