Vibrational Frequencies calculated at PBE1PBE/aug-cc-pVTZ
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' |
3549 |
3412 |
40.85 |
|
|
|
2 |
A' |
3185 |
3063 |
0.10 |
|
|
|
3 |
A' |
3080 |
2961 |
0.05 |
|
|
|
4 |
A' |
1581 |
1520 |
39.85 |
|
|
|
5 |
A' |
1446 |
1390 |
5.85 |
|
|
|
6 |
A' |
1343 |
1292 |
19.95 |
|
|
|
7 |
A' |
1171 |
1126 |
165.05 |
|
|
|
8 |
A' |
983 |
945 |
33.48 |
|
|
|
9 |
A' |
887 |
853 |
106.57 |
|
|
|
10 |
A' |
738 |
710 |
12.54 |
|
|
|
11 |
A' |
658 |
632 |
205.54 |
|
|
|
12 |
A' |
504 |
484 |
46.30 |
|
|
|
13 |
A' |
479 |
461 |
9.53 |
|
|
|
14 |
A' |
295 |
283 |
4.87 |
|
|
|
15 |
A" |
3657 |
3516 |
57.71 |
|
|
|
16 |
A" |
3194 |
3071 |
0.06 |
|
|
|
17 |
A" |
1448 |
1393 |
0.00 |
|
|
|
18 |
A" |
1381 |
1328 |
266.76 |
|
|
|
19 |
A" |
1091 |
1049 |
1.95 |
|
|
|
20 |
A" |
966 |
929 |
1.43 |
|
|
|
21 |
A" |
399 |
384 |
0.09 |
|
|
|
22 |
A" |
333 |
321 |
2.71 |
|
|
|
23 |
A" |
224 |
216 |
3.08 |
|
|
|
24 |
A" |
187 |
180 |
30.21 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16388.7 cm
-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 15757.7 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/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.733 |
|
|
|
2 |
S |
1.912 |
|
|
|
3 |
N |
-0.401 |
|
|
|
4 |
O |
-0.843 |
|
|
|
5 |
O |
-0.843 |
|
|
|
6 |
H |
0.240 |
|
|
|
7 |
H |
0.240 |
|
|
|
8 |
H |
0.240 |
|
|
|
9 |
H |
0.095 |
|
|
|
10 |
H |
0.095 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.753 |
3.048 |
0.000 |
3.516 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.407 |
5.354 |
0.000 |
y |
5.354 |
-36.488 |
0.000 |
z |
0.000 |
0.000 |
-40.930 |
|
Traceless |
| x | y | z |
x |
6.302 |
5.354 |
0.000 |
y |
5.354 |
0.180 |
0.000 |
z |
0.000 |
0.000 |
-6.482 |
|
Polar |
3z2-r2 | -12.964 |
x2-y2 | 4.081 |
xy | 5.354 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.579 |
0.248 |
0.000 |
y |
0.248 |
7.215 |
0.000 |
z |
0.000 |
0.000 |
7.099 |
<r2> (average value of r
2) Å
2
<r2> |
119.674 |
(<r2>)1/2 |
10.940 |