Vibrational Frequencies calculated at B3PW91/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 |
3160 |
3047 |
9.15 |
|
|
|
2 |
A1 |
3057 |
2948 |
24.24 |
|
|
|
3 |
A1 |
1478 |
1425 |
1.16 |
|
|
|
4 |
A1 |
1326 |
1278 |
3.06 |
|
|
|
5 |
A1 |
982 |
947 |
21.65 |
|
|
|
6 |
A1 |
592 |
571 |
0.26 |
|
|
|
7 |
A1 |
208 |
201 |
0.02 |
|
|
|
8 |
A2 |
3157 |
3044 |
0.00 |
|
|
|
9 |
A2 |
1457 |
1405 |
0.00 |
|
|
|
10 |
A2 |
897 |
865 |
0.00 |
|
|
|
11 |
A2 |
155 |
150 |
0.00 |
|
|
|
12 |
B1 |
3151 |
3039 |
17.23 |
|
|
|
13 |
B1 |
1465 |
1413 |
14.73 |
|
|
|
14 |
B1 |
928 |
895 |
13.96 |
|
|
|
15 |
B1 |
150 |
145 |
0.57 |
|
|
|
16 |
B2 |
3161 |
3048 |
1.90 |
|
|
|
17 |
B2 |
3060 |
2951 |
23.38 |
|
|
|
18 |
B2 |
1471 |
1418 |
17.75 |
|
|
|
19 |
B2 |
1304 |
1257 |
5.74 |
|
|
|
20 |
B2 |
862 |
831 |
0.15 |
|
|
|
21 |
B2 |
607 |
585 |
1.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16313.0 cm
-1
Scaled (by 0.9643) Zero Point Vibrational Energy (zpe) 15730.6 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 B3PW91/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
-0.042 |
|
|
|
2 |
C |
-0.400 |
|
|
|
3 |
C |
-0.400 |
|
|
|
4 |
H |
0.142 |
|
|
|
5 |
H |
0.142 |
|
|
|
6 |
H |
0.139 |
|
|
|
7 |
H |
0.139 |
|
|
|
8 |
H |
0.139 |
|
|
|
9 |
H |
0.139 |
|
|
|
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 |
-1.569 |
1.569 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-34.351 |
0.000 |
0.000 |
y |
0.000 |
-29.046 |
0.000 |
z |
0.000 |
0.000 |
-32.498 |
|
Traceless |
| x | y | z |
x |
-3.580 |
0.000 |
0.000 |
y |
0.000 |
4.378 |
0.000 |
z |
0.000 |
0.000 |
-0.799 |
|
Polar |
3z2-r2 | -1.598 |
x2-y2 | -5.305 |
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 |
5.397 |
0.000 |
0.000 |
y |
0.000 |
8.685 |
0.000 |
z |
0.000 |
0.000 |
7.268 |
<r2> (average value of r
2) Å
2
<r2> |
92.697 |
(<r2>)1/2 |
9.628 |