Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3034 |
2975 |
0.00 |
|
|
|
2 |
Ag |
1443 |
1414 |
0.00 |
|
|
|
3 |
Ag |
1122 |
1100 |
0.00 |
|
|
|
4 |
Ag |
1093 |
1071 |
0.00 |
|
|
|
5 |
Ag |
603 |
592 |
0.00 |
|
|
|
6 |
Ag |
349 |
342 |
0.00 |
|
|
|
7 |
Au |
1357 |
1330 |
51.06 |
|
|
|
8 |
Au |
1124 |
1102 |
361.88 |
|
|
|
9 |
Au |
197 |
193 |
1.94 |
|
|
|
10 |
Au |
80 |
78 |
1.59 |
|
|
|
11 |
Bg |
1384 |
1357 |
0.00 |
|
|
|
12 |
Bg |
1090 |
1069 |
0.00 |
|
|
|
13 |
Bg |
469 |
459 |
0.00 |
|
|
|
14 |
Bu |
3046 |
2986 |
85.36 |
|
|
|
15 |
Bu |
1307 |
1282 |
32.41 |
|
|
|
16 |
Bu |
1107 |
1085 |
208.39 |
|
|
|
17 |
Bu |
520 |
509 |
7.07 |
|
|
|
18 |
Bu |
406 |
398 |
40.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9864.3 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 9671.0 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.376 |
|
|
|
2 |
C |
0.376 |
|
|
|
3 |
H |
0.149 |
|
|
|
4 |
H |
0.149 |
|
|
|
5 |
F |
-0.263 |
|
|
|
6 |
F |
-0.263 |
|
|
|
7 |
F |
-0.263 |
|
|
|
8 |
F |
-0.263 |
|
|
|
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 |
-28.121 |
-2.283 |
0.000 |
y |
-2.283 |
-33.597 |
0.000 |
z |
0.000 |
0.000 |
-33.842 |
|
Traceless |
| x | y | z |
x |
5.599 |
-2.283 |
0.000 |
y |
-2.283 |
-2.616 |
0.000 |
z |
0.000 |
0.000 |
-2.983 |
|
Polar |
3z2-r2 | -5.965 |
x2-y2 | 5.477 |
xy | -2.283 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.567 |
-0.023 |
0.000 |
y |
-0.023 |
3.646 |
0.000 |
z |
0.000 |
0.000 |
3.743 |
<r2> (average value of r
2) Å
2
<r2> |
144.425 |
(<r2>)1/2 |
12.018 |