Vibrational Frequencies calculated at SVWN/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 |
Ag |
3577 |
3536 |
0.00 |
|
|
|
2 |
Ag |
3223 |
3186 |
0.00 |
|
|
|
3 |
Ag |
1585 |
1567 |
0.00 |
|
|
|
4 |
Ag |
1378 |
1362 |
0.00 |
|
|
|
5 |
Ag |
1292 |
1277 |
0.00 |
|
|
|
6 |
Ag |
918 |
908 |
0.00 |
|
|
|
7 |
Ag |
688 |
680 |
0.00 |
|
|
|
8 |
Ag |
406 |
401 |
0.00 |
|
|
|
9 |
Ag |
333 |
329 |
0.00 |
|
|
|
10 |
Au |
705 |
697 |
46.60 |
|
|
|
11 |
Au |
542 |
536 |
218.02 |
|
|
|
12 |
Au |
376 |
371 |
49.26 |
|
|
|
13 |
Au |
64 |
63 |
5.69 |
|
|
|
14 |
Bg |
728 |
719 |
0.00 |
|
|
|
15 |
Bg |
664 |
656 |
0.00 |
|
|
|
16 |
Bg |
525 |
519 |
0.00 |
|
|
|
17 |
Bu |
3579 |
3538 |
228.74 |
|
|
|
18 |
Bu |
3236 |
3199 |
346.15 |
|
|
|
19 |
Bu |
1532 |
1514 |
532.65 |
|
|
|
20 |
Bu |
1400 |
1384 |
237.73 |
|
|
|
21 |
Bu |
1197 |
1183 |
110.31 |
|
|
|
22 |
Bu |
867 |
857 |
34.27 |
|
|
|
23 |
Bu |
440 |
435 |
3.78 |
|
|
|
24 |
Bu |
287 |
284 |
32.82 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14769.9 cm
-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 14600.1 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 SVWN/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.037 |
|
|
|
2 |
C |
-0.037 |
|
|
|
3 |
S |
-0.173 |
|
|
|
4 |
S |
-0.173 |
|
|
|
5 |
N |
-0.321 |
|
|
|
6 |
N |
-0.321 |
|
|
|
7 |
H |
0.252 |
|
|
|
8 |
H |
0.279 |
|
|
|
9 |
H |
0.252 |
|
|
|
10 |
H |
0.279 |
|
|
|
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 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.530 |
-11.456 |
0.000 |
y |
-11.456 |
-50.873 |
0.000 |
z |
0.000 |
0.000 |
-53.020 |
|
Traceless |
| x | y | z |
x |
6.417 |
-11.456 |
0.000 |
y |
-11.456 |
-1.599 |
0.000 |
z |
0.000 |
0.000 |
-4.818 |
|
Polar |
3z2-r2 | -9.636 |
x2-y2 | 5.343 |
xy | -11.456 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
15.416 |
2.877 |
0.000 |
y |
2.877 |
13.923 |
0.000 |
z |
0.000 |
0.000 |
6.073 |
<r2> (average value of r
2) Å
2
<r2> |
252.454 |
(<r2>)1/2 |
15.889 |