Vibrational Frequencies calculated at wB97X-D/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' |
3173 |
3035 |
2.52 |
89.85 |
0.70 |
0.82 |
2 |
A' |
3163 |
3026 |
8.66 |
88.05 |
0.75 |
0.85 |
3 |
A' |
3059 |
2926 |
6.90 |
316.42 |
0.00 |
0.00 |
4 |
A' |
1484 |
1420 |
18.65 |
0.74 |
0.71 |
0.83 |
5 |
A' |
1461 |
1397 |
4.94 |
7.85 |
0.70 |
0.82 |
6 |
A' |
1347 |
1289 |
11.09 |
2.84 |
0.06 |
0.11 |
7 |
A' |
1124 |
1076 |
149.60 |
12.06 |
0.39 |
0.56 |
8 |
A' |
1035 |
990 |
17.27 |
0.47 |
0.70 |
0.82 |
9 |
A' |
967 |
925 |
6.42 |
1.04 |
0.67 |
0.80 |
10 |
A' |
665 |
636 |
7.34 |
29.12 |
0.11 |
0.21 |
11 |
A' |
378 |
362 |
7.34 |
1.69 |
0.21 |
0.34 |
12 |
A' |
292 |
279 |
0.41 |
2.75 |
0.71 |
0.83 |
13 |
A' |
234 |
224 |
0.38 |
0.07 |
0.61 |
0.76 |
14 |
A" |
3172 |
3034 |
1.21 |
34.04 |
0.75 |
0.86 |
15 |
A" |
3160 |
3023 |
0.05 |
9.60 |
0.75 |
0.86 |
16 |
A" |
3058 |
2925 |
3.46 |
0.95 |
0.75 |
0.86 |
17 |
A" |
1464 |
1400 |
0.04 |
8.14 |
0.75 |
0.86 |
18 |
A" |
1447 |
1385 |
9.72 |
0.70 |
0.75 |
0.86 |
19 |
A" |
1326 |
1269 |
2.04 |
0.72 |
0.75 |
0.86 |
20 |
A" |
940 |
899 |
7.68 |
0.49 |
0.75 |
0.86 |
21 |
A" |
902 |
862 |
2.38 |
0.16 |
0.75 |
0.86 |
22 |
A" |
692 |
662 |
14.07 |
14.09 |
0.75 |
0.86 |
23 |
A" |
326 |
312 |
9.11 |
3.50 |
0.75 |
0.86 |
24 |
A" |
183 |
175 |
0.00 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17525.8 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 16765.2 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 wB97X-D/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.866 |
|
|
|
2 |
O |
-0.903 |
|
|
|
3 |
C |
-0.753 |
|
|
|
4 |
C |
-0.753 |
|
|
|
5 |
H |
0.299 |
|
|
|
6 |
H |
0.299 |
|
|
|
7 |
H |
0.216 |
|
|
|
8 |
H |
0.216 |
|
|
|
9 |
H |
0.257 |
|
|
|
10 |
H |
0.257 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.593 |
-3.280 |
0.000 |
4.181 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.512 |
2.220 |
0.000 |
y |
2.220 |
-34.020 |
0.000 |
z |
0.000 |
0.000 |
-28.316 |
|
Traceless |
| x | y | z |
x |
-4.344 |
2.220 |
0.000 |
y |
2.220 |
-2.106 |
0.000 |
z |
0.000 |
0.000 |
6.449 |
|
Polar |
3z2-r2 | 12.899 |
x2-y2 | -1.492 |
xy | 2.220 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.187 |
-0.659 |
0.000 |
y |
-0.659 |
7.812 |
0.000 |
z |
0.000 |
0.000 |
8.505 |
<r2> (average value of r
2) Å
2
<r2> |
101.335 |
(<r2>)1/2 |
10.067 |