Vibrational Frequencies calculated at HF/TZVP
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 |
1038 |
944 |
0.00 |
2.91 |
0.05 |
0.09 |
2 |
A1 |
779 |
707 |
0.00 |
26.62 |
0.00 |
0.00 |
3 |
A1 |
699 |
636 |
0.00 |
3.81 |
0.70 |
0.83 |
4 |
A1 |
279 |
254 |
0.00 |
6.90 |
0.25 |
0.40 |
5 |
B1 |
111 |
101 |
0.00 |
0.00 |
0.00 |
0.00 |
6 |
B2 |
920 |
836 |
775.44 |
0.00 |
0.00 |
0.00 |
7 |
B2 |
757 |
688 |
26.75 |
0.00 |
0.00 |
0.00 |
8 |
B2 |
594 |
539 |
327.14 |
0.00 |
0.00 |
0.00 |
9 |
E1 |
1075 |
977 |
834.67 |
0.00 |
0.00 |
0.00 |
9 |
E1 |
1075 |
977 |
834.67 |
0.00 |
0.00 |
0.00 |
10 |
E1 |
624 |
567 |
37.70 |
0.00 |
0.00 |
0.00 |
10 |
E1 |
624 |
567 |
37.70 |
0.00 |
0.00 |
0.00 |
11 |
E1 |
458 |
416 |
3.31 |
0.00 |
0.00 |
0.00 |
11 |
E1 |
458 |
416 |
3.31 |
0.00 |
0.00 |
0.00 |
12 |
E1 |
200 |
181 |
0.71 |
0.00 |
0.00 |
0.00 |
12 |
E1 |
200 |
181 |
0.71 |
0.00 |
0.00 |
0.00 |
13 |
E2 |
705 |
641 |
0.00 |
4.09 |
0.75 |
0.86 |
13 |
E2 |
705 |
641 |
0.00 |
4.09 |
0.75 |
0.86 |
14 |
E2 |
551 |
501 |
0.00 |
0.97 |
0.75 |
0.86 |
14 |
E2 |
551 |
501 |
0.00 |
0.97 |
0.75 |
0.86 |
15 |
E2 |
378 |
344 |
0.00 |
0.02 |
0.75 |
0.86 |
15 |
E2 |
378 |
344 |
0.00 |
0.02 |
0.75 |
0.86 |
16 |
E3 |
999 |
908 |
0.00 |
2.15 |
0.75 |
0.86 |
16 |
E3 |
999 |
908 |
0.00 |
2.15 |
0.75 |
0.86 |
17 |
E3 |
635 |
577 |
0.00 |
0.09 |
0.75 |
0.86 |
17 |
E3 |
635 |
577 |
0.00 |
0.09 |
0.75 |
0.86 |
18 |
E3 |
469 |
426 |
0.00 |
2.51 |
0.75 |
0.86 |
18 |
E3 |
469 |
426 |
0.00 |
2.51 |
0.75 |
0.86 |
19 |
E3 |
282 |
257 |
0.00 |
0.64 |
0.75 |
0.86 |
19 |
E3 |
282 |
257 |
0.00 |
0.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8965.3 cm
-1
Scaled (by 0.9086) Zero Point Vibrational Energy (zpe) 8145.8 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 HF/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
1.178 |
|
|
|
2 |
S |
1.178 |
|
|
|
3 |
F |
-0.233 |
|
|
|
4 |
F |
-0.233 |
|
|
|
5 |
F |
-0.233 |
|
|
|
6 |
F |
-0.233 |
|
|
|
7 |
F |
-0.247 |
|
|
|
8 |
F |
-0.233 |
|
|
|
9 |
F |
-0.233 |
|
|
|
10 |
F |
-0.233 |
|
|
|
11 |
F |
-0.233 |
|
|
|
12 |
F |
-0.247 |
|
|
|
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 |
-78.312 |
0.000 |
0.000 |
y |
0.000 |
-78.312 |
0.000 |
z |
0.000 |
0.000 |
-77.630 |
|
Traceless |
| x | y | z |
x |
-0.341 |
0.000 |
0.000 |
y |
0.000 |
-0.341 |
0.000 |
z |
0.000 |
0.000 |
0.682 |
|
Polar |
3z2-r2 | 1.363 |
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 |
5.930 |
0.000 |
0.000 |
y |
0.000 |
5.930 |
0.000 |
z |
0.000 |
0.000 |
7.306 |
<r2> (average value of r
2) Å
2
<r2> |
487.249 |
(<r2>)1/2 |
22.074 |