Vibrational Frequencies calculated at PBE1PBE/3-21G
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 |
3291 |
3160 |
2.81 |
|
|
|
2 |
A1 |
3251 |
3122 |
1.67 |
|
|
|
3 |
A1 |
1470 |
1412 |
18.12 |
|
|
|
4 |
A1 |
1403 |
1348 |
0.61 |
|
|
|
5 |
A1 |
1145 |
1100 |
3.97 |
|
|
|
6 |
A1 |
1046 |
1004 |
2.41 |
|
|
|
7 |
A1 |
802 |
770 |
22.59 |
|
|
|
8 |
A1 |
483 |
464 |
0.01 |
|
|
|
9 |
A2 |
966 |
928 |
0.00 |
|
|
|
10 |
A2 |
723 |
694 |
0.00 |
|
|
|
11 |
A2 |
573 |
551 |
0.00 |
|
|
|
12 |
B1 |
929 |
892 |
0.09 |
|
|
|
13 |
B1 |
735 |
706 |
159.80 |
|
|
|
14 |
B1 |
414 |
398 |
2.84 |
|
|
|
15 |
B2 |
3287 |
3156 |
0.10 |
|
|
|
16 |
B2 |
3236 |
3108 |
2.82 |
|
|
|
17 |
B2 |
1576 |
1514 |
0.12 |
|
|
|
18 |
B2 |
1314 |
1262 |
21.89 |
|
|
|
19 |
B2 |
1138 |
1093 |
2.16 |
|
|
|
20 |
B2 |
870 |
836 |
1.00 |
|
|
|
21 |
B2 |
663 |
636 |
0.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14656.3 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 14075.9 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 PBE1PBE/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Se |
0.255 |
|
|
|
2 |
C |
-0.355 |
|
|
|
3 |
C |
-0.355 |
|
|
|
4 |
C |
-0.241 |
|
|
|
5 |
C |
-0.241 |
|
|
|
6 |
H |
0.241 |
|
|
|
7 |
H |
0.241 |
|
|
|
8 |
H |
0.228 |
|
|
|
9 |
H |
0.228 |
|
|
|
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 |
-0.251 |
0.251 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.002 |
0.000 |
0.000 |
y |
0.000 |
-35.664 |
0.000 |
z |
0.000 |
0.000 |
-38.043 |
|
Traceless |
| x | y | z |
x |
-9.148 |
0.000 |
0.000 |
y |
0.000 |
6.358 |
0.000 |
z |
0.000 |
0.000 |
2.790 |
|
Polar |
3z2-r2 | 5.580 |
x2-y2 | -10.338 |
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 |
3.387 |
0.000 |
0.000 |
y |
0.000 |
8.969 |
0.000 |
z |
0.000 |
0.000 |
10.591 |
<r2> (average value of r
2) Å
2
<r2> |
143.306 |
(<r2>)1/2 |
11.971 |