Vibrational Frequencies calculated at B3LYP/cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
902 |
874 |
0.00 |
|
|
|
2 |
A1 |
660 |
640 |
0.00 |
|
|
|
3 |
A1 |
580 |
562 |
0.00 |
|
|
|
4 |
A1 |
222 |
216 |
0.00 |
|
|
|
5 |
B1 |
87 |
84 |
0.00 |
|
|
|
6 |
B2 |
826 |
801 |
609.02 |
|
|
|
7 |
B2 |
639 |
620 |
0.04 |
|
|
|
8 |
B2 |
513 |
498 |
248.12 |
|
|
|
9 |
E1 |
938 |
910 |
609.03 |
|
|
|
9 |
E1 |
938 |
910 |
609.03 |
|
|
|
10 |
E1 |
509 |
494 |
18.81 |
|
|
|
10 |
E1 |
509 |
494 |
18.81 |
|
|
|
11 |
E1 |
370 |
359 |
1.93 |
|
|
|
11 |
E1 |
370 |
359 |
1.93 |
|
|
|
12 |
E1 |
161 |
156 |
0.51 |
|
|
|
12 |
E1 |
161 |
156 |
0.51 |
|
|
|
13 |
E2 |
624 |
605 |
0.00 |
|
|
|
13 |
E2 |
624 |
605 |
0.00 |
|
|
|
14 |
E2 |
445 |
431 |
0.00 |
|
|
|
14 |
E2 |
445 |
431 |
0.00 |
|
|
|
15 |
E2 |
306 |
297 |
0.00 |
|
|
|
15 |
E2 |
306 |
297 |
0.00 |
|
|
|
16 |
E3 |
874 |
848 |
0.00 |
|
|
|
16 |
E3 |
874 |
848 |
0.00 |
|
|
|
17 |
E3 |
517 |
502 |
0.00 |
|
|
|
17 |
E3 |
517 |
502 |
0.00 |
|
|
|
18 |
E3 |
377 |
365 |
0.00 |
|
|
|
18 |
E3 |
377 |
365 |
0.00 |
|
|
|
19 |
E3 |
224 |
217 |
0.00 |
|
|
|
19 |
E3 |
224 |
217 |
0.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7558.6 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 7331.8 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.233 |
|
|
|
2 |
S |
1.233 |
|
|
|
3 |
F |
-0.251 |
|
|
|
4 |
F |
-0.251 |
|
|
|
5 |
F |
-0.251 |
|
|
|
6 |
F |
-0.251 |
|
|
|
7 |
F |
-0.229 |
|
|
|
8 |
F |
-0.251 |
|
|
|
9 |
F |
-0.251 |
|
|
|
10 |
F |
-0.251 |
|
|
|
11 |
F |
-0.251 |
|
|
|
12 |
F |
-0.229 |
|
|
|
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 |
-76.862 |
0.000 |
0.000 |
y |
0.000 |
-76.862 |
0.000 |
z |
0.000 |
0.000 |
-75.567 |
|
Traceless |
| x | y | z |
x |
-0.648 |
0.000 |
0.000 |
y |
0.000 |
-0.648 |
0.000 |
z |
0.000 |
0.000 |
1.295 |
|
Polar |
3z2-r2 | 2.591 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.573 |
0.000 |
0.000 |
y |
0.000 |
6.573 |
0.000 |
z |
0.000 |
0.000 |
8.976 |
<r2> (average value of r
2) Å
2
<r2> |
521.749 |
(<r2>)1/2 |
22.842 |