Vibrational Frequencies calculated at BLYP/6-311G*
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 |
3557 |
3548 |
29.59 |
|
|
|
2 |
A |
1064 |
1061 |
64.02 |
|
|
|
3 |
A |
858 |
856 |
53.87 |
|
|
|
4 |
A |
563 |
561 |
66.29 |
|
|
|
5 |
A |
321 |
320 |
83.52 |
|
|
|
6 |
A |
299 |
299 |
0.01 |
|
|
|
7 |
A |
225 |
224 |
1.82 |
|
|
|
8 |
A |
162 |
161 |
77.22 |
|
|
|
9 |
B |
3554 |
3546 |
94.72 |
|
|
|
10 |
B |
1102 |
1099 |
104.78 |
|
|
|
11 |
B |
927 |
924 |
78.10 |
|
|
|
12 |
B |
577 |
576 |
134.14 |
|
|
|
13 |
B |
318 |
317 |
51.80 |
|
|
|
14 |
B |
303 |
302 |
50.22 |
|
|
|
15 |
B |
250 |
250 |
29.59 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7039.6 cm
-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 7022.0 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 BLYP/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
1.136 |
|
|
|
2 |
O |
-0.423 |
|
|
|
3 |
O |
-0.423 |
|
|
|
4 |
O |
-0.551 |
|
|
|
5 |
O |
-0.551 |
|
|
|
6 |
H |
0.406 |
|
|
|
7 |
H |
0.406 |
|
|
|
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 |
-2.308 |
2.308 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-38.103 |
-6.296 |
0.000 |
y |
-6.296 |
-42.901 |
0.000 |
z |
0.000 |
0.000 |
-40.984 |
|
Traceless |
| x | y | z |
x |
3.839 |
-6.296 |
0.000 |
y |
-6.296 |
-3.357 |
0.000 |
z |
0.000 |
0.000 |
-0.483 |
|
Polar |
3z2-r2 | -0.965 |
x2-y2 | 4.798 |
xy | -6.296 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.686 |
-0.379 |
0.000 |
y |
-0.379 |
6.341 |
0.000 |
z |
0.000 |
0.000 |
5.481 |
<r2> (average value of r
2) Å
2
<r2> |
131.042 |
(<r2>)1/2 |
11.447 |