Vibrational Frequencies calculated at B97D3/6-31+G**
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 |
3195 |
3140 |
0.00 |
|
|
|
2 |
Ag |
1696 |
1667 |
0.00 |
|
|
|
3 |
Ag |
1281 |
1259 |
0.00 |
|
|
|
4 |
Ag |
1107 |
1088 |
0.00 |
|
|
|
5 |
Ag |
537 |
527 |
0.00 |
|
|
|
6 |
Au |
869 |
854 |
80.28 |
|
|
|
7 |
Au |
322 |
316 |
3.84 |
|
|
|
8 |
Bg |
758 |
744 |
0.00 |
|
|
|
9 |
Bu |
3188 |
3133 |
15.93 |
|
|
|
10 |
Bu |
1265 |
1243 |
10.09 |
|
|
|
11 |
Bu |
1125 |
1105 |
333.59 |
|
|
|
12 |
Bu |
311 |
306 |
12.19 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7825.9 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 7691.3 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 B97D3/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.106 |
|
|
|
2 |
C |
0.106 |
|
|
|
3 |
F |
-0.271 |
|
|
|
4 |
F |
-0.271 |
|
|
|
5 |
H |
0.165 |
|
|
|
6 |
H |
0.165 |
|
|
|
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 |
-19.096 |
-2.664 |
0.000 |
y |
-2.664 |
-26.188 |
0.000 |
z |
0.000 |
0.000 |
-22.708 |
|
Traceless |
| x | y | z |
x |
5.352 |
-2.664 |
0.000 |
y |
-2.664 |
-5.286 |
0.000 |
z |
0.000 |
0.000 |
-0.066 |
|
Polar |
3z2-r2 | -0.131 |
x2-y2 | 7.092 |
xy | -2.664 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.844 |
-0.442 |
0.000 |
y |
-0.442 |
5.299 |
0.000 |
z |
0.000 |
0.000 |
2.738 |
<r2> (average value of r
2) Å
2
<r2> |
82.111 |
(<r2>)1/2 |
9.062 |