Vibrational Frequencies calculated at PBEPBE/Def2TZVPP
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 |
2996 |
2960 |
0.00 |
|
|
|
2 |
Ag |
1393 |
1376 |
0.00 |
|
|
|
3 |
Ag |
1103 |
1089 |
0.00 |
|
|
|
4 |
Ag |
1069 |
1056 |
0.00 |
|
|
|
5 |
Ag |
601 |
594 |
0.00 |
|
|
|
6 |
Ag |
347 |
343 |
0.00 |
|
|
|
7 |
Au |
1290 |
1274 |
18.00 |
|
|
|
8 |
Au |
1086 |
1072 |
407.90 |
|
|
|
9 |
Au |
199 |
197 |
1.89 |
|
|
|
10 |
Au |
76 |
75 |
1.79 |
|
|
|
11 |
Bg |
1319 |
1303 |
0.00 |
|
|
|
12 |
Bg |
1046 |
1034 |
0.00 |
|
|
|
13 |
Bg |
462 |
456 |
0.00 |
|
|
|
14 |
Bu |
3008 |
2972 |
45.88 |
|
|
|
15 |
Bu |
1270 |
1255 |
19.33 |
|
|
|
16 |
Bu |
1088 |
1074 |
207.99 |
|
|
|
17 |
Bu |
520 |
513 |
7.39 |
|
|
|
18 |
Bu |
393 |
388 |
41.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9632.3 cm
-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 9515.8 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.232 |
|
|
|
2 |
C |
0.232 |
|
|
|
3 |
H |
0.076 |
|
|
|
4 |
H |
0.076 |
|
|
|
5 |
F |
-0.154 |
|
|
|
6 |
F |
-0.154 |
|
|
|
7 |
F |
-0.154 |
|
|
|
8 |
F |
-0.154 |
|
|
|
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 |
-29.042 |
-2.701 |
0.000 |
y |
-2.701 |
-35.002 |
0.000 |
z |
0.000 |
0.000 |
-35.386 |
|
Traceless |
| x | y | z |
x |
6.152 |
-2.701 |
0.000 |
y |
-2.701 |
-2.788 |
0.000 |
z |
0.000 |
0.000 |
-3.364 |
|
Polar |
3z2-r2 | -6.728 |
x2-y2 | 5.960 |
xy | -2.701 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.149 |
0.053 |
0.000 |
y |
0.053 |
4.444 |
0.000 |
z |
0.000 |
0.000 |
4.576 |
<r2> (average value of r
2) Å
2
<r2> |
145.351 |
(<r2>)1/2 |
12.056 |