Vibrational Frequencies calculated at B3LYPultrafine/6-31+G**
| Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
| 1 |
A1 |
3109 |
2993 |
17.23 |
124.13 |
0.14 |
0.24 |
| 2 |
A1 |
1482 |
1427 |
5.32 |
5.71 |
0.74 |
0.85 |
| 3 |
A1 |
908 |
874 |
2.89 |
41.30 |
0.18 |
0.31 |
| 4 |
B1 |
975 |
939 |
63.69 |
0.59 |
0.75 |
0.86 |
| 5 |
B2 |
3207 |
3087 |
1.18 |
109.18 |
0.75 |
0.86 |
| 6 |
B2 |
953 |
917 |
9.96 |
1.13 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5316.7 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 5118.4 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 B3LYPultrafine/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.265 |
|
|
|
| 2 |
Se |
-0.074 |
|
|
|
| 3 |
H |
0.170 |
|
|
|
| 4 |
H |
0.170 |
|
|
|
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 |
-1.584 |
1.584 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.302 |
0.000 |
0.000 |
| y |
0.000 |
-26.517 |
0.000 |
| z |
0.000 |
0.000 |
-21.341 |
|
| Traceless |
| | x | y | z |
| x |
-1.373 |
0.000 |
0.000 |
| y |
0.000 |
-3.195 |
0.000 |
| z |
0.000 |
0.000 |
4.568 |
|
| Polar |
| 3z2-r2 | 9.136 |
| x2-y2 | 1.215 |
| xy | 0.000 |
| xz | 0.000 |
| yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
| |
x |
y |
z |
| x |
3.453 |
0.000 |
0.000 |
| y |
0.000 |
4.527 |
0.000 |
| z |
0.000 |
0.000 |
7.641 |
<r2> (average value of r
2) Å
2
| <r2> |
40.504 |
| (<r2>)1/2 |
6.364 |