Vibrational Frequencies calculated at HSEh1PBE/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' |
3548 |
3410 |
40.52 |
|
|
|
2 |
A' |
3186 |
3062 |
0.11 |
|
|
|
3 |
A' |
3081 |
2961 |
0.05 |
|
|
|
4 |
A' |
1584 |
1523 |
38.79 |
|
|
|
5 |
A' |
1448 |
1391 |
5.77 |
|
|
|
6 |
A' |
1345 |
1292 |
21.32 |
|
|
|
7 |
A' |
1177 |
1131 |
165.10 |
|
|
|
8 |
A' |
985 |
946 |
35.63 |
|
|
|
9 |
A' |
890 |
856 |
110.14 |
|
|
|
10 |
A' |
738 |
709 |
14.44 |
|
|
|
11 |
A' |
666 |
640 |
218.27 |
|
|
|
12 |
A' |
505 |
485 |
46.71 |
|
|
|
13 |
A' |
482 |
463 |
10.79 |
|
|
|
14 |
A' |
296 |
284 |
4.74 |
|
|
|
15 |
A" |
3657 |
3515 |
52.16 |
|
|
|
16 |
A" |
3195 |
3071 |
0.26 |
|
|
|
17 |
A" |
1451 |
1395 |
0.13 |
|
|
|
18 |
A" |
1392 |
1338 |
244.51 |
|
|
|
19 |
A" |
1095 |
1052 |
1.82 |
|
|
|
20 |
A" |
968 |
930 |
1.25 |
|
|
|
21 |
A" |
401 |
385 |
0.08 |
|
|
|
22 |
A" |
334 |
321 |
2.74 |
|
|
|
23 |
A" |
223 |
214 |
2.56 |
|
|
|
24 |
A" |
186 |
179 |
31.60 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16415.2 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 15776.7 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 HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.279 |
|
|
|
2 |
S |
0.817 |
|
|
|
3 |
N |
-0.327 |
|
|
|
4 |
O |
-0.449 |
|
|
|
5 |
O |
-0.449 |
|
|
|
6 |
H |
0.123 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
H |
0.117 |
|
|
|
9 |
H |
0.164 |
|
|
|
10 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.640 |
3.022 |
0.000 |
3.438 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.122 |
5.317 |
0.000 |
y |
5.317 |
-36.149 |
0.000 |
z |
0.000 |
0.000 |
-40.450 |
|
Traceless |
| x | y | z |
x |
6.177 |
5.317 |
0.000 |
y |
5.317 |
0.137 |
0.000 |
z |
0.000 |
0.000 |
-6.314 |
|
Polar |
3z2-r2 | -12.629 |
x2-y2 | 4.027 |
xy | 5.317 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.732 |
0.329 |
0.000 |
y |
0.329 |
6.404 |
0.000 |
z |
0.000 |
0.000 |
6.429 |
<r2> (average value of r
2) Å
2
<r2> |
119.439 |
(<r2>)1/2 |
10.929 |