Vibrational Frequencies calculated at PBEPBE/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 |
3015 |
2984 |
0.00 |
|
|
|
2 |
Ag |
1415 |
1400 |
0.00 |
|
|
|
3 |
Ag |
1111 |
1099 |
0.00 |
|
|
|
4 |
Ag |
1077 |
1066 |
0.00 |
|
|
|
5 |
Ag |
603 |
597 |
0.00 |
|
|
|
6 |
Ag |
348 |
344 |
0.00 |
|
|
|
7 |
Au |
1324 |
1310 |
35.08 |
|
|
|
8 |
Au |
1094 |
1083 |
400.93 |
|
|
|
9 |
Au |
196 |
194 |
2.25 |
|
|
|
10 |
Au |
76 |
75 |
1.87 |
|
|
|
11 |
Bg |
1349 |
1335 |
0.00 |
|
|
|
12 |
Bg |
1057 |
1046 |
0.00 |
|
|
|
13 |
Bg |
464 |
459 |
0.00 |
|
|
|
14 |
Bu |
3026 |
2995 |
65.95 |
|
|
|
15 |
Bu |
1278 |
1265 |
23.86 |
|
|
|
16 |
Bu |
1090 |
1079 |
221.00 |
|
|
|
17 |
Bu |
521 |
516 |
7.47 |
|
|
|
18 |
Bu |
397 |
392 |
43.79 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9719.9 cm
-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 9618.8 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 PBEPBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.183 |
|
|
|
2 |
C |
0.183 |
|
|
|
3 |
H |
0.202 |
|
|
|
4 |
H |
0.202 |
|
|
|
5 |
F |
-0.193 |
|
|
|
6 |
F |
-0.193 |
|
|
|
7 |
F |
-0.193 |
|
|
|
8 |
F |
-0.193 |
|
|
|
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 |
-28.678 |
-2.499 |
0.000 |
y |
-2.499 |
-34.727 |
0.000 |
z |
0.000 |
0.000 |
-35.002 |
|
Traceless |
| x | y | z |
x |
6.187 |
-2.499 |
0.000 |
y |
-2.499 |
-2.887 |
0.000 |
z |
0.000 |
0.000 |
-3.300 |
|
Polar |
3z2-r2 | -6.600 |
x2-y2 | 6.049 |
xy | -2.499 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.606 |
-0.036 |
0.000 |
y |
-0.036 |
3.670 |
0.000 |
z |
0.000 |
0.000 |
3.827 |
<r2> (average value of r
2) Å
2
<r2> |
145.087 |
(<r2>)1/2 |
12.045 |