Vibrational Frequencies calculated at HSEh1PBE/6-31G**
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' |
3557 |
3395 |
41.67 |
|
|
|
2 |
A' |
3214 |
3068 |
0.05 |
|
|
|
3 |
A' |
3101 |
2959 |
0.02 |
|
|
|
4 |
A' |
1598 |
1525 |
47.75 |
|
|
|
5 |
A' |
1463 |
1396 |
7.25 |
|
|
|
6 |
A' |
1371 |
1308 |
19.67 |
|
|
|
7 |
A' |
1165 |
1112 |
180.73 |
|
|
|
8 |
A' |
1001 |
955 |
31.93 |
|
|
|
9 |
A' |
899 |
858 |
121.07 |
|
|
|
10 |
A' |
742 |
708 |
9.78 |
|
|
|
11 |
A' |
678 |
647 |
254.72 |
|
|
|
12 |
A' |
498 |
475 |
43.29 |
|
|
|
13 |
A' |
476 |
454 |
17.44 |
|
|
|
14 |
A' |
293 |
280 |
4.93 |
|
|
|
15 |
A" |
3678 |
3510 |
53.46 |
|
|
|
16 |
A" |
3222 |
3075 |
0.15 |
|
|
|
17 |
A" |
1465 |
1398 |
0.35 |
|
|
|
18 |
A" |
1389 |
1326 |
242.06 |
|
|
|
19 |
A" |
1098 |
1048 |
1.55 |
|
|
|
20 |
A" |
985 |
940 |
1.85 |
|
|
|
21 |
A" |
397 |
379 |
0.12 |
|
|
|
22 |
A" |
327 |
312 |
3.11 |
|
|
|
23 |
A" |
230 |
220 |
0.33 |
|
|
|
24 |
A" |
169 |
161 |
44.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16508.5 cm
-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 15754.1 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 HSEh1PBE/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.572 |
|
|
|
2 |
S |
1.168 |
|
|
|
3 |
N |
-0.744 |
|
|
|
4 |
O |
-0.531 |
|
|
|
5 |
O |
-0.531 |
|
|
|
6 |
H |
0.199 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.190 |
|
|
|
9 |
H |
0.315 |
|
|
|
10 |
H |
0.315 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.548 |
3.013 |
0.000 |
3.387 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.735 |
5.603 |
0.000 |
y |
5.603 |
-36.291 |
0.000 |
z |
0.000 |
0.000 |
-40.345 |
|
Traceless |
| x | y | z |
x |
6.583 |
5.603 |
0.000 |
y |
5.603 |
-0.251 |
0.000 |
z |
0.000 |
0.000 |
-6.332 |
|
Polar |
3z2-r2 | -12.664 |
x2-y2 | 4.556 |
xy | 5.603 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.767 |
0.343 |
0.000 |
y |
0.343 |
5.656 |
0.000 |
z |
0.000 |
0.000 |
5.813 |
<r2> (average value of r
2) Å
2
<r2> |
120.506 |
(<r2>)1/2 |
10.978 |