Vibrational Frequencies calculated at BLYP/6-31G(2df,p)
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' |
3080 |
3063 |
6.55 |
|
|
|
2 |
A' |
2994 |
2977 |
16.02 |
|
|
|
3 |
A' |
2339 |
2327 |
22.57 |
|
|
|
4 |
A' |
1448 |
1440 |
5.19 |
|
|
|
5 |
A' |
1273 |
1266 |
13.25 |
|
|
|
6 |
A' |
978 |
973 |
13.53 |
|
|
|
7 |
A' |
700 |
697 |
0.01 |
|
|
|
8 |
A' |
581 |
578 |
0.04 |
|
|
|
9 |
A" |
3086 |
3069 |
6.39 |
|
|
|
10 |
A" |
1437 |
1429 |
2.38 |
|
|
|
11 |
A" |
888 |
884 |
6.29 |
|
|
|
12 |
A" |
186 |
185 |
2.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 9495.8 cm
-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 9443.6 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/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.083 |
|
|
|
2 |
C |
-0.422 |
|
|
|
3 |
H |
0.096 |
|
|
|
4 |
H |
0.137 |
|
|
|
5 |
H |
0.136 |
|
|
|
6 |
H |
0.136 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.380 |
1.303 |
0.000 |
1.358 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-24.302 |
-0.721 |
0.000 |
y |
-0.721 |
-24.193 |
0.000 |
z |
0.000 |
0.000 |
-27.783 |
|
Traceless |
| x | y | z |
x |
1.686 |
-0.721 |
0.000 |
y |
-0.721 |
1.849 |
0.000 |
z |
0.000 |
0.000 |
-3.536 |
|
Polar |
3z2-r2 | -7.071 |
x2-y2 | -0.109 |
xy | -0.721 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.216 |
-0.212 |
0.000 |
y |
-0.212 |
6.551 |
0.000 |
z |
0.000 |
0.000 |
4.668 |
<r2> (average value of r
2) Å
2
<r2> |
52.839 |
(<r2>)1/2 |
7.269 |