Vibrational Frequencies calculated at wB97X-D/cc-pVTZ-PP
| 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 |
3117 |
3117 |
15.09 |
140.38 |
0.11 |
0.20 |
| 2 |
A1 |
1469 |
1469 |
2.02 |
3.93 |
0.63 |
0.77 |
| 3 |
A1 |
918 |
918 |
3.84 |
39.54 |
0.22 |
0.36 |
| 4 |
B1 |
983 |
983 |
57.98 |
0.76 |
0.75 |
0.86 |
| 5 |
B2 |
3219 |
3219 |
0.62 |
92.87 |
0.75 |
0.86 |
| 6 |
B2 |
934 |
934 |
5.87 |
1.92 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5319.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 5319.5 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 wB97X-D/cc-pVTZ-PP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.257 |
|
|
|
| 2 |
Se |
-0.025 |
|
|
|
| 3 |
H |
0.141 |
|
|
|
| 4 |
H |
0.141 |
|
|
|
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 |
-1.458 |
1.458 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-24.642 |
0.000 |
0.000 |
| y |
0.000 |
-25.706 |
0.000 |
| z |
0.000 |
0.000 |
-20.766 |
|
| Traceless |
| | x | y | z |
| x |
-1.406 |
0.000 |
0.000 |
| y |
0.000 |
-3.002 |
0.000 |
| z |
0.000 |
0.000 |
4.408 |
|
| Polar |
| 3z2-r2 | 8.816 |
| x2-y2 | 1.064 |
| 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 |
3.566 |
0.000 |
0.000 |
| y |
0.000 |
4.338 |
0.000 |
| z |
0.000 |
0.000 |
7.625 |
<r2> (average value of r
2) Å
2
| <r2> |
38.649 |
| (<r2>)1/2 |
6.217 |