Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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 |
3760 |
3620 |
143.58 |
|
|
|
2 |
A |
1486 |
1431 |
286.56 |
|
|
|
3 |
A |
1242 |
1196 |
176.19 |
|
|
|
4 |
A |
1159 |
1115 |
80.44 |
|
|
|
5 |
A |
876 |
843 |
254.12 |
|
|
|
6 |
A |
800 |
770 |
170.55 |
|
|
|
7 |
A |
545 |
525 |
34.94 |
|
|
|
8 |
A |
531 |
511 |
16.73 |
|
|
|
9 |
A |
510 |
491 |
29.11 |
|
|
|
10 |
A |
415 |
399 |
29.10 |
|
|
|
11 |
A |
370 |
356 |
0.60 |
|
|
|
12 |
A |
289 |
278 |
74.20 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 5991.1 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 5767.0 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.258 |
|
|
|
2 |
H |
0.235 |
|
|
|
3 |
S |
0.973 |
|
|
|
4 |
F |
-0.192 |
|
|
|
5 |
O |
-0.390 |
|
|
|
6 |
O |
-0.369 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.730 |
0.364 |
0.996 |
2.929 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-29.089 |
0.652 |
-0.110 |
y |
0.652 |
-37.526 |
1.080 |
z |
-0.110 |
1.080 |
-35.297 |
|
Traceless |
| x | y | z |
x |
7.322 |
0.652 |
-0.110 |
y |
0.652 |
-5.333 |
1.080 |
z |
-0.110 |
1.080 |
-1.989 |
|
Polar |
3z2-r2 | -3.979 |
x2-y2 | 8.437 |
xy | 0.652 |
xz | -0.110 |
yz | 1.080 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.438 |
-0.297 |
-0.118 |
y |
-0.297 |
4.321 |
-0.176 |
z |
-0.118 |
-0.176 |
3.839 |
<r2> (average value of r
2) Å
2
<r2> |
98.544 |
(<r2>)1/2 |
9.927 |