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 |
A |
3086 |
3051 |
0.56 |
|
|
|
2 |
A |
3071 |
3036 |
0.32 |
|
|
|
3 |
A |
2975 |
2941 |
2.78 |
|
|
|
4 |
A |
1399 |
1383 |
15.17 |
|
|
|
5 |
A |
1379 |
1363 |
11.91 |
|
|
|
6 |
A |
1283 |
1268 |
0.95 |
|
|
|
7 |
A |
936 |
926 |
1.13 |
|
|
|
8 |
A |
932 |
921 |
5.19 |
|
|
|
9 |
A |
710 |
702 |
1.15 |
|
|
|
10 |
A |
483 |
477 |
0.03 |
|
|
|
11 |
A |
265 |
262 |
0.16 |
|
|
|
12 |
A |
179 |
177 |
1.25 |
|
|
|
13 |
A |
153 |
151 |
2.43 |
|
|
|
14 |
A |
49 |
48 |
1.65 |
|
|
|
15 |
B |
3086 |
3051 |
2.20 |
|
|
|
16 |
B |
3071 |
3035 |
0.60 |
|
|
|
17 |
B |
2975 |
2941 |
20.59 |
|
|
|
18 |
B |
1398 |
1381 |
17.52 |
|
|
|
19 |
B |
1379 |
1363 |
15.79 |
|
|
|
20 |
B |
1286 |
1271 |
3.97 |
|
|
|
21 |
B |
937 |
926 |
1.59 |
|
|
|
22 |
B |
927 |
916 |
16.16 |
|
|
|
23 |
B |
708 |
700 |
4.02 |
|
|
|
24 |
B |
447 |
442 |
30.99 |
|
|
|
25 |
B |
270 |
267 |
1.23 |
|
|
|
26 |
B |
178 |
176 |
1.16 |
|
|
|
27 |
B |
91 |
89 |
5.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16826.4 cm
-1
Scaled (by 0.9885) Zero Point Vibrational Energy (zpe) 16632.9 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 SVWN/TZVP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.055 |
|
|
|
2 |
S |
-0.012 |
|
|
|
3 |
S |
-0.012 |
|
|
|
4 |
C |
-0.564 |
|
|
|
5 |
C |
-0.564 |
|
|
|
6 |
H |
0.188 |
|
|
|
7 |
H |
0.188 |
|
|
|
8 |
H |
0.209 |
|
|
|
9 |
H |
0.208 |
|
|
|
10 |
H |
0.209 |
|
|
|
11 |
H |
0.208 |
|
|
|
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 |
-1.472 |
1.472 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-49.424 |
5.920 |
0.000 |
y |
5.920 |
-52.299 |
0.000 |
z |
0.000 |
0.000 |
-53.718 |
|
Traceless |
| x | y | z |
x |
3.585 |
5.920 |
0.000 |
y |
5.920 |
-0.728 |
0.000 |
z |
0.000 |
0.000 |
-2.857 |
|
Polar |
3z2-r2 | -5.714 |
x2-y2 | 2.875 |
xy | 5.920 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
11.538 |
2.546 |
0.000 |
y |
2.546 |
15.527 |
0.000 |
z |
0.000 |
0.000 |
10.210 |
<r2> (average value of r
2) Å
2
<r2> |
268.534 |
(<r2>)1/2 |
16.387 |