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 |
A |
3699 |
3588 |
129.94 |
|
|
|
2 |
A |
1402 |
1360 |
239.66 |
|
|
|
3 |
A |
1166 |
1131 |
166.37 |
|
|
|
4 |
A |
1154 |
1120 |
79.39 |
|
|
|
5 |
A |
831 |
806 |
248.45 |
|
|
|
6 |
A |
767 |
744 |
128.25 |
|
|
|
7 |
A |
494 |
479 |
32.98 |
|
|
|
8 |
A |
481 |
467 |
20.68 |
|
|
|
9 |
A |
463 |
449 |
32.05 |
|
|
|
10 |
A |
379 |
368 |
31.43 |
|
|
|
11 |
A |
334 |
324 |
0.90 |
|
|
|
12 |
A |
258 |
250 |
66.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5714.4 cm
-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 5543.0 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 B3LYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.279 |
|
|
|
2 |
H |
0.201 |
|
|
|
3 |
S |
1.096 |
|
|
|
4 |
F |
-0.265 |
|
|
|
5 |
O |
-0.390 |
|
|
|
6 |
O |
-0.362 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.607 |
0.125 |
0.605 |
2.679 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.257 |
1.239 |
-0.389 |
y |
1.239 |
-36.880 |
1.051 |
z |
-0.389 |
1.051 |
-35.320 |
|
Traceless |
| x | y | z |
x |
6.844 |
1.239 |
-0.389 |
y |
1.239 |
-4.592 |
1.051 |
z |
-0.389 |
1.051 |
-2.252 |
|
Polar |
3z2-r2 | -4.503 |
x2-y2 | 7.624 |
xy | 1.239 |
xz | -0.389 |
yz | 1.051 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.072 |
-0.340 |
-0.080 |
y |
-0.340 |
3.710 |
-0.221 |
z |
-0.080 |
-0.221 |
3.309 |
<r2> (average value of r
2) Å
2
<r2> |
103.070 |
(<r2>)1/2 |
10.152 |