Vibrational Frequencies calculated at B2PLYP/cc-pVDZ
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 |
2423 |
2320 |
19.64 |
224.88 |
0.09 |
0.16 |
2 |
A |
752 |
720 |
0.02 |
35.52 |
0.56 |
0.72 |
3 |
A |
367 |
351 |
6.48 |
34.99 |
0.75 |
0.86 |
4 |
A |
288 |
275 |
0.01 |
10.90 |
0.28 |
0.44 |
5 |
B |
2425 |
2322 |
24.89 |
154.91 |
0.75 |
0.86 |
6 |
B |
751 |
720 |
9.78 |
17.54 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 3502.2 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 3354.1 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 B2PLYP/cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.061 |
|
|
|
2 |
Se |
-0.061 |
|
|
|
3 |
H |
0.061 |
|
|
|
4 |
H |
0.061 |
|
|
|
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 |
0.983 |
0.983 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.742 |
1.849 |
0.000 |
y |
1.849 |
-35.748 |
0.000 |
z |
0.000 |
0.000 |
-37.822 |
|
Traceless |
| x | y | z |
x |
-0.957 |
1.849 |
0.000 |
y |
1.849 |
2.034 |
0.000 |
z |
0.000 |
0.000 |
-1.077 |
|
Polar |
3z2-r2 | -2.154 |
x2-y2 | -1.994 |
xy | 1.849 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.694 |
0.583 |
0.000 |
y |
0.583 |
9.127 |
0.000 |
z |
0.000 |
0.000 |
4.643 |
<r2> (average value of r
2) Å
2
<r2> |
125.394 |
(<r2>)1/2 |
11.198 |