Vibrational Frequencies calculated at HF/LANL2DZ
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' |
3366 |
3029 |
16.98 |
|
|
|
2 |
A' |
3249 |
2924 |
49.47 |
|
|
|
3 |
A' |
2456 |
2210 |
75.58 |
|
|
|
4 |
A' |
1629 |
1466 |
8.04 |
|
|
|
5 |
A' |
1486 |
1338 |
10.99 |
|
|
|
6 |
A' |
1125 |
1013 |
32.82 |
|
|
|
7 |
A' |
777 |
699 |
1.59 |
|
|
|
8 |
A' |
602 |
541 |
0.94 |
|
|
|
9 |
A" |
3374 |
3036 |
25.25 |
|
|
|
10 |
A" |
1621 |
1459 |
7.62 |
|
|
|
11 |
A" |
1030 |
927 |
15.89 |
|
|
|
12 |
A" |
210 |
189 |
9.44 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10462.3 cm
-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 9415.1 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 HF/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.076 |
|
|
|
2 |
C |
-0.761 |
|
|
|
3 |
H |
-0.010 |
|
|
|
4 |
H |
0.231 |
|
|
|
5 |
H |
0.232 |
|
|
|
6 |
H |
0.232 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.740 |
1.630 |
0.000 |
1.790 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-21.563 |
-1.174 |
0.000 |
y |
-1.174 |
-21.292 |
0.000 |
z |
0.000 |
0.000 |
-24.890 |
|
Traceless |
| x | y | z |
x |
1.528 |
-1.174 |
0.000 |
y |
-1.174 |
1.935 |
0.000 |
z |
0.000 |
0.000 |
-3.463 |
|
Polar |
3z2-r2 | -6.926 |
x2-y2 | -0.271 |
xy | -1.174 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.368 |
-0.368 |
0.000 |
y |
-0.368 |
6.051 |
0.000 |
z |
0.000 |
0.000 |
1.873 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |