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 |
3565 |
3430 |
36.61 |
|
|
|
2 |
A |
1040 |
1000 |
60.44 |
|
|
|
3 |
A |
806 |
776 |
38.35 |
|
|
|
4 |
A |
577 |
555 |
62.55 |
|
|
|
5 |
A |
302 |
291 |
82.72 |
|
|
|
6 |
A |
259 |
249 |
19.80 |
|
|
|
7 |
A |
201 |
193 |
0.66 |
|
|
|
8 |
A |
110 |
106 |
112.31 |
|
|
|
9 |
B |
3563 |
3427 |
139.47 |
|
|
|
10 |
B |
1073 |
1032 |
75.43 |
|
|
|
11 |
B |
864 |
831 |
33.17 |
|
|
|
12 |
B |
594 |
572 |
126.36 |
|
|
|
13 |
B |
274 |
263 |
42.60 |
|
|
|
14 |
B |
264 |
254 |
74.31 |
|
|
|
15 |
B |
186 |
179 |
91.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 6839.2 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 6579.3 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 |
Se |
1.744 |
|
|
|
2 |
O |
-0.610 |
|
|
|
3 |
O |
-0.610 |
|
|
|
4 |
O |
-0.678 |
|
|
|
5 |
O |
-0.678 |
|
|
|
6 |
H |
0.416 |
|
|
|
7 |
H |
0.416 |
|
|
|
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 |
-2.124 |
2.124 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.476 |
-7.427 |
0.000 |
y |
-7.427 |
-45.303 |
0.000 |
z |
0.000 |
0.000 |
-43.858 |
|
Traceless |
| x | y | z |
x |
7.105 |
-7.427 |
0.000 |
y |
-7.427 |
-4.636 |
0.000 |
z |
0.000 |
0.000 |
-2.469 |
|
Polar |
3z2-r2 | -4.937 |
x2-y2 | 7.827 |
xy | -7.427 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.271 |
-0.518 |
0.000 |
y |
-0.518 |
6.350 |
0.000 |
z |
0.000 |
0.000 |
5.277 |
<r2> (average value of r
2) Å
2
<r2> |
136.632 |
(<r2>)1/2 |
11.689 |