Vibrational Frequencies calculated at BLYP/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 |
3022 |
3006 |
22.16 |
129.82 |
0.14 |
0.25 |
| 2 |
A1 |
1438 |
1431 |
7.55 |
6.81 |
0.75 |
0.85 |
| 3 |
A1 |
861 |
857 |
2.03 |
37.11 |
0.17 |
0.30 |
| 4 |
B1 |
933 |
928 |
61.91 |
0.30 |
0.75 |
0.86 |
| 5 |
B2 |
3116 |
3099 |
2.69 |
117.17 |
0.75 |
0.86 |
| 6 |
B2 |
925 |
920 |
10.85 |
1.08 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5147.3 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 5120.0 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/6-31+G**
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.269 |
|
|
|
| 2 |
Se |
-0.062 |
|
|
|
| 3 |
H |
0.166 |
|
|
|
| 4 |
H |
0.166 |
|
|
|
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 |
-1.510 |
1.510 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.397 |
0.000 |
0.000 |
| y |
0.000 |
-26.716 |
0.000 |
| z |
0.000 |
0.000 |
-21.589 |
|
| Traceless |
| | x | y | z |
| x |
-1.244 |
0.000 |
0.000 |
| y |
0.000 |
-3.223 |
0.000 |
| z |
0.000 |
0.000 |
4.468 |
|
| Polar |
| 3z2-r2 | 8.935 |
| x2-y2 | 1.319 |
| 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 |
3.520 |
0.000 |
0.000 |
| y |
0.000 |
4.778 |
0.000 |
| z |
0.000 |
0.000 |
7.823 |
<r2> (average value of r
2) Å
2
| <r2> |
41.126 |
| (<r2>)1/2 |
6.413 |