Vibrational Frequencies calculated at B3LYP/6-31G
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 |
3518 |
3384 |
99.73 |
|
|
|
2 |
A |
1175 |
1130 |
66.73 |
|
|
|
3 |
A |
994 |
957 |
64.34 |
|
|
|
4 |
A |
890 |
856 |
105.15 |
|
|
|
5 |
A |
697 |
670 |
161.77 |
|
|
|
6 |
A |
635 |
611 |
63.03 |
|
|
|
7 |
A |
353 |
340 |
28.36 |
|
|
|
8 |
A |
333 |
321 |
25.53 |
|
|
|
9 |
A |
329 |
317 |
30.12 |
|
|
|
10 |
A |
272 |
262 |
53.86 |
|
|
|
11 |
A |
227 |
218 |
3.56 |
|
|
|
12 |
A |
155 |
149 |
82.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4788.7 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 4606.7 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/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.583 |
|
|
|
2 |
H |
0.423 |
|
|
|
3 |
S |
1.413 |
|
|
|
4 |
F |
-0.309 |
|
|
|
5 |
O |
-0.487 |
|
|
|
6 |
O |
-0.456 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.803 |
0.045 |
-0.126 |
2.806 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.678 |
1.699 |
0.817 |
y |
1.699 |
-40.553 |
0.679 |
z |
0.817 |
0.679 |
-37.480 |
|
Traceless |
| x | y | z |
x |
8.339 |
1.699 |
0.817 |
y |
1.699 |
-6.474 |
0.679 |
z |
0.817 |
0.679 |
-1.864 |
|
Polar |
3z2-r2 | -3.729 |
x2-y2 | 9.875 |
xy | 1.699 |
xz | 0.817 |
yz | 0.679 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.437 |
-0.287 |
-0.126 |
y |
-0.287 |
4.988 |
-0.224 |
z |
-0.126 |
-0.224 |
4.080 |
<r2> (average value of r
2) Å
2
<r2> |
120.393 |
(<r2>)1/2 |
10.972 |