Vibrational Frequencies calculated at HSEh1PBE/6-31+G**
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' |
3558 |
3397 |
45.01 |
|
|
|
2 |
A' |
3213 |
3068 |
0.10 |
|
|
|
3 |
A' |
3098 |
2958 |
0.10 |
|
|
|
4 |
A' |
1596 |
1524 |
48.77 |
|
|
|
5 |
A' |
1456 |
1390 |
7.36 |
|
|
|
6 |
A' |
1364 |
1302 |
17.03 |
|
|
|
7 |
A' |
1149 |
1098 |
192.99 |
|
|
|
8 |
A' |
996 |
951 |
29.03 |
|
|
|
9 |
A' |
887 |
846 |
124.67 |
|
|
|
10 |
A' |
735 |
702 |
7.02 |
|
|
|
11 |
A' |
670 |
640 |
240.94 |
|
|
|
12 |
A' |
495 |
473 |
45.55 |
|
|
|
13 |
A' |
470 |
448 |
13.86 |
|
|
|
14 |
A' |
291 |
278 |
4.69 |
|
|
|
15 |
A" |
3679 |
3512 |
62.83 |
|
|
|
16 |
A" |
3221 |
3075 |
0.00 |
|
|
|
17 |
A" |
1458 |
1392 |
1.44 |
|
|
|
18 |
A" |
1361 |
1300 |
291.73 |
|
|
|
19 |
A" |
1092 |
1043 |
2.54 |
|
|
|
20 |
A" |
981 |
937 |
1.36 |
|
|
|
21 |
A" |
394 |
376 |
0.00 |
|
|
|
22 |
A" |
329 |
314 |
3.25 |
|
|
|
23 |
A" |
229 |
219 |
0.32 |
|
|
|
24 |
A" |
180 |
172 |
40.81 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16450.2 cm
-1
Scaled (by 0.9548) Zero Point Vibrational Energy (zpe) 15706.6 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/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.542 |
|
|
|
2 |
S |
1.150 |
|
|
|
3 |
N |
-0.799 |
|
|
|
4 |
O |
-0.586 |
|
|
|
5 |
O |
-0.586 |
|
|
|
6 |
H |
0.226 |
|
|
|
7 |
H |
0.218 |
|
|
|
8 |
H |
0.218 |
|
|
|
9 |
H |
0.352 |
|
|
|
10 |
H |
0.352 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.799 |
3.129 |
0.000 |
3.610 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.541 |
5.744 |
0.000 |
y |
5.744 |
-37.097 |
0.000 |
z |
0.000 |
0.000 |
-41.526 |
|
Traceless |
| x | y | z |
x |
6.770 |
5.744 |
0.000 |
y |
5.744 |
-0.063 |
0.000 |
z |
0.000 |
0.000 |
-6.707 |
|
Polar |
3z2-r2 | -13.414 |
x2-y2 | 4.555 |
xy | 5.744 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.925 |
0.172 |
0.000 |
y |
0.172 |
6.694 |
0.000 |
z |
0.000 |
0.000 |
6.870 |
<r2> (average value of r
2) Å
2
<r2> |
121.274 |
(<r2>)1/2 |
11.012 |