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 |
3059 |
3006 |
0.00 |
|
|
|
2 |
Ag |
1413 |
1389 |
0.00 |
|
|
|
3 |
Ag |
1103 |
1084 |
0.00 |
|
|
|
4 |
Ag |
1069 |
1051 |
0.00 |
|
|
|
5 |
Ag |
594 |
584 |
0.00 |
|
|
|
6 |
Ag |
346 |
340 |
0.00 |
|
|
|
7 |
Au |
1311 |
1289 |
24.12 |
|
|
|
8 |
Au |
1076 |
1057 |
459.20 |
|
|
|
9 |
Au |
201 |
198 |
2.14 |
|
|
|
10 |
Au |
76 |
74 |
2.09 |
|
|
|
11 |
Bg |
1341 |
1318 |
0.00 |
|
|
|
12 |
Bg |
1040 |
1022 |
0.00 |
|
|
|
13 |
Bg |
459 |
451 |
0.00 |
|
|
|
14 |
Bu |
3069 |
3016 |
44.20 |
|
|
|
15 |
Bu |
1287 |
1265 |
23.86 |
|
|
|
16 |
Bu |
1076 |
1058 |
235.29 |
|
|
|
17 |
Bu |
514 |
505 |
8.08 |
|
|
|
18 |
Bu |
405 |
398 |
48.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9718.4 cm
-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 9551.2 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 |
0.394 |
|
|
|
2 |
C |
0.394 |
|
|
|
3 |
H |
0.163 |
|
|
|
4 |
H |
0.163 |
|
|
|
5 |
F |
-0.278 |
|
|
|
6 |
F |
-0.278 |
|
|
|
7 |
F |
-0.278 |
|
|
|
8 |
F |
-0.278 |
|
|
|
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 |
-28.918 |
-3.104 |
0.000 |
y |
-3.104 |
-35.628 |
0.000 |
z |
0.000 |
0.000 |
-36.078 |
|
Traceless |
| x | y | z |
x |
6.935 |
-3.104 |
0.000 |
y |
-3.104 |
-3.130 |
0.000 |
z |
0.000 |
0.000 |
-3.805 |
|
Polar |
3z2-r2 | -7.610 |
x2-y2 | 6.710 |
xy | -3.104 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.177 |
0.096 |
0.000 |
y |
0.096 |
4.498 |
0.000 |
z |
0.000 |
0.000 |
4.700 |
<r2> (average value of r
2) Å
2
<r2> |
146.615 |
(<r2>)1/2 |
12.108 |