Vibrational Frequencies calculated at B3LYPultrafine/TZVP
| 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 |
3098 |
2985 |
17.10 |
157.72 |
0.14 |
0.24 |
| 2 |
A1 |
1469 |
1415 |
3.65 |
5.54 |
0.59 |
0.74 |
| 3 |
A1 |
882 |
849 |
3.76 |
31.41 |
0.28 |
0.44 |
| 4 |
B1 |
970 |
935 |
61.74 |
0.64 |
0.75 |
0.86 |
| 5 |
B2 |
3196 |
3079 |
2.14 |
110.84 |
0.75 |
0.86 |
| 6 |
B2 |
936 |
902 |
8.37 |
2.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 5275.4 cm
-1
Scaled (by 0.9634) Zero Point Vibrational Energy (zpe) 5082.4 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/TZVP
Charges (e)
| Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
| 1 |
C |
-0.326 |
|
|
|
| 2 |
Se |
0.016 |
|
|
|
| 3 |
H |
0.155 |
|
|
|
| 4 |
H |
0.155 |
|
|
|
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 |
-1.518 |
1.518 |
| CHELPG |
|
|
|
|
| AIM |
|
|
|
|
| ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
| Primitive |
| | x | y | z |
| x |
-25.098 |
0.000 |
0.000 |
| y |
0.000 |
-26.257 |
0.000 |
| z |
0.000 |
0.000 |
-21.346 |
|
| Traceless |
| | x | y | z |
| x |
-1.296 |
0.000 |
0.000 |
| y |
0.000 |
-3.035 |
0.000 |
| z |
0.000 |
0.000 |
4.332 |
|
| Polar |
| 3z2-r2 | 8.663 |
| x2-y2 | 1.159 |
| 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 |
3.076 |
0.000 |
0.000 |
| y |
0.000 |
3.606 |
0.000 |
| z |
0.000 |
0.000 |
7.797 |
<r2> (average value of r
2) Å
2
| <r2> |
40.647 |
| (<r2>)1/2 |
6.376 |