Vibrational Frequencies calculated at HSEh1PBE/6-311G*
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' |
3564 |
3420 |
36.91 |
|
|
|
2 |
A' |
3198 |
3069 |
0.48 |
|
|
|
3 |
A' |
3092 |
2967 |
0.49 |
|
|
|
4 |
A' |
1656 |
1589 |
52.59 |
|
|
|
5 |
A' |
1469 |
1410 |
8.18 |
|
|
|
6 |
A' |
1378 |
1322 |
23.11 |
|
|
|
7 |
A' |
1157 |
1110 |
200.68 |
|
|
|
8 |
A' |
1008 |
967 |
29.89 |
|
|
|
9 |
A' |
898 |
862 |
127.90 |
|
|
|
10 |
A' |
739 |
709 |
11.14 |
|
|
|
11 |
A' |
669 |
642 |
259.38 |
|
|
|
12 |
A' |
501 |
481 |
49.77 |
|
|
|
13 |
A' |
475 |
456 |
10.89 |
|
|
|
14 |
A' |
297 |
285 |
4.80 |
|
|
|
15 |
A" |
3673 |
3524 |
42.47 |
|
|
|
16 |
A" |
3208 |
3078 |
0.79 |
|
|
|
17 |
A" |
1468 |
1409 |
1.90 |
|
|
|
18 |
A" |
1379 |
1323 |
266.93 |
|
|
|
19 |
A" |
1126 |
1081 |
2.13 |
|
|
|
20 |
A" |
990 |
950 |
1.39 |
|
|
|
21 |
A" |
403 |
387 |
0.19 |
|
|
|
22 |
A" |
333 |
319 |
2.59 |
|
|
|
23 |
A" |
233 |
223 |
0.11 |
|
|
|
24 |
A" |
172 |
165 |
42.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16542.2 cm
-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 15873.9 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 HSEh1PBE/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.817 |
|
|
|
2 |
S |
1.082 |
|
|
|
3 |
N |
-0.884 |
|
|
|
4 |
O |
-0.506 |
|
|
|
5 |
O |
-0.506 |
|
|
|
6 |
H |
0.289 |
|
|
|
7 |
H |
0.277 |
|
|
|
8 |
H |
0.277 |
|
|
|
9 |
H |
0.394 |
|
|
|
10 |
H |
0.394 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.702 |
3.252 |
0.000 |
3.670 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.508 |
5.900 |
0.000 |
y |
5.900 |
-36.707 |
0.000 |
z |
0.000 |
0.000 |
-41.291 |
|
Traceless |
| x | y | z |
x |
6.491 |
5.900 |
0.000 |
y |
5.900 |
0.192 |
0.000 |
z |
0.000 |
0.000 |
-6.683 |
|
Polar |
3z2-r2 | -13.366 |
x2-y2 | 4.199 |
xy | 5.900 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.135 |
0.290 |
0.000 |
y |
0.290 |
5.844 |
0.000 |
z |
0.000 |
0.000 |
6.015 |
<r2> (average value of r
2) Å
2
<r2> |
120.525 |
(<r2>)1/2 |
10.978 |