Vibrational Frequencies calculated at B3LYP/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 |
A1 |
3183 |
3060 |
19.49 |
|
|
|
2 |
A1 |
3065 |
2946 |
29.64 |
|
|
|
3 |
A1 |
1505 |
1447 |
2.48 |
|
|
|
4 |
A1 |
1366 |
1313 |
0.37 |
|
|
|
5 |
A1 |
1013 |
974 |
34.91 |
|
|
|
6 |
A1 |
556 |
535 |
0.21 |
|
|
|
7 |
A1 |
207 |
199 |
0.14 |
|
|
|
8 |
A2 |
3184 |
3060 |
0.00 |
|
|
|
9 |
A2 |
1486 |
1429 |
0.00 |
|
|
|
10 |
A2 |
919 |
883 |
0.00 |
|
|
|
11 |
A2 |
131 |
126 |
0.00 |
|
|
|
12 |
B1 |
3181 |
3058 |
53.42 |
|
|
|
13 |
B1 |
1495 |
1437 |
24.86 |
|
|
|
14 |
B1 |
953 |
916 |
30.29 |
|
|
|
15 |
B1 |
138 |
133 |
0.40 |
|
|
|
16 |
B2 |
3183 |
3060 |
8.46 |
|
|
|
17 |
B2 |
3068 |
2949 |
40.29 |
|
|
|
18 |
B2 |
1498 |
1439 |
20.39 |
|
|
|
19 |
B2 |
1343 |
1291 |
0.42 |
|
|
|
20 |
B2 |
892 |
857 |
1.07 |
|
|
|
21 |
B2 |
580 |
558 |
0.65 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16473.2 cm
-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15834.0 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 B3LYP/LANL2DZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.186 |
|
|
|
2 |
C |
-0.820 |
|
|
|
3 |
C |
-0.820 |
|
|
|
4 |
H |
0.238 |
|
|
|
5 |
H |
0.238 |
|
|
|
6 |
H |
0.245 |
|
|
|
7 |
H |
0.245 |
|
|
|
8 |
H |
0.245 |
|
|
|
9 |
H |
0.245 |
|
|
|
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 |
-1.659 |
1.659 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.730 |
0.000 |
0.000 |
y |
0.000 |
-25.372 |
0.000 |
z |
0.000 |
0.000 |
-28.771 |
|
Traceless |
| x | y | z |
x |
-3.659 |
0.000 |
0.000 |
y |
0.000 |
4.378 |
0.000 |
z |
0.000 |
0.000 |
-0.720 |
|
Polar |
3z2-r2 | -1.439 |
x2-y2 | -5.358 |
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 |
3.632 |
0.000 |
0.000 |
y |
0.000 |
8.048 |
0.000 |
z |
0.000 |
0.000 |
6.443 |
<r2> (average value of r
2) Å
2
<r2> |
86.851 |
(<r2>)1/2 |
9.319 |