Vibrational Frequencies calculated at B3LYPultrafine/6-31G**
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 |
3131 |
3008 |
0.00 |
|
|
|
2 |
Ag |
1415 |
1359 |
0.00 |
|
|
|
3 |
Ag |
1322 |
1270 |
0.00 |
|
|
|
4 |
Ag |
1133 |
1089 |
0.00 |
|
|
|
5 |
Ag |
1085 |
1042 |
0.00 |
|
|
|
6 |
Ag |
807 |
775 |
0.00 |
|
|
|
7 |
Ag |
516 |
496 |
0.00 |
|
|
|
8 |
Ag |
365 |
351 |
0.00 |
|
|
|
9 |
Ag |
267 |
257 |
0.00 |
|
|
|
10 |
Au |
3142 |
3018 |
14.70 |
|
|
|
11 |
Au |
1337 |
1284 |
25.74 |
|
|
|
12 |
Au |
1241 |
1192 |
43.26 |
|
|
|
13 |
Au |
1148 |
1103 |
246.60 |
|
|
|
14 |
Au |
746 |
717 |
242.25 |
|
|
|
15 |
Au |
393 |
378 |
2.22 |
|
|
|
16 |
Au |
369 |
354 |
29.70 |
|
|
|
17 |
Au |
171 |
164 |
1.50 |
|
|
|
18 |
Au |
75 |
72 |
0.71 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9329.7 cm
-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 8964.0 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 B3LYPultrafine/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.112 |
|
|
|
2 |
C |
0.112 |
|
|
|
3 |
H |
0.172 |
|
|
|
4 |
H |
0.172 |
|
|
|
5 |
F |
-0.253 |
|
|
|
6 |
F |
-0.253 |
|
|
|
7 |
Cl |
-0.031 |
|
|
|
8 |
Cl |
-0.031 |
|
|
|
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 |
-46.093 |
-0.349 |
-3.541 |
y |
-0.349 |
-49.375 |
0.014 |
z |
-3.541 |
0.014 |
-47.914 |
|
Traceless |
| x | y | z |
x |
2.552 |
-0.349 |
-3.541 |
y |
-0.349 |
-2.372 |
0.014 |
z |
-3.541 |
0.014 |
-0.180 |
|
Polar |
3z2-r2 | -0.360 |
x2-y2 | 3.282 |
xy | -0.349 |
xz | -3.541 |
yz | 0.014 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.352 |
-1.475 |
0.933 |
y |
-1.475 |
7.751 |
-1.722 |
z |
0.933 |
-1.722 |
5.924 |
<r2> (average value of r
2) Å
2
<r2> |
258.642 |
(<r2>)1/2 |
16.082 |