Vibrational Frequencies calculated at wB97X-D/Def2TZVPP
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 |
3031 |
2.83 |
95.64 |
0.71 |
0.83 |
2 |
A' |
3165 |
3023 |
9.15 |
93.83 |
0.74 |
0.85 |
3 |
A' |
3059 |
2922 |
6.31 |
289.91 |
0.00 |
0.00 |
4 |
A' |
1483 |
1417 |
19.58 |
1.44 |
0.74 |
0.85 |
5 |
A' |
1460 |
1395 |
4.66 |
11.91 |
0.72 |
0.84 |
6 |
A' |
1351 |
1290 |
13.93 |
2.40 |
0.07 |
0.14 |
7 |
A' |
1167 |
1115 |
150.64 |
9.31 |
0.50 |
0.67 |
8 |
A' |
1035 |
988 |
17.68 |
1.44 |
0.47 |
0.64 |
9 |
A' |
969 |
926 |
5.33 |
2.45 |
0.72 |
0.84 |
10 |
A' |
674 |
643 |
7.49 |
24.87 |
0.11 |
0.19 |
11 |
A' |
386 |
369 |
7.30 |
1.44 |
0.43 |
0.60 |
12 |
A' |
297 |
283 |
0.43 |
2.13 |
0.72 |
0.84 |
13 |
A' |
237 |
227 |
0.49 |
0.12 |
0.68 |
0.81 |
14 |
A" |
3172 |
3029 |
1.27 |
38.05 |
0.75 |
0.86 |
15 |
A" |
3162 |
3020 |
0.07 |
8.95 |
0.75 |
0.86 |
16 |
A" |
3058 |
2921 |
3.48 |
0.28 |
0.75 |
0.86 |
17 |
A" |
1463 |
1398 |
0.06 |
12.37 |
0.75 |
0.86 |
18 |
A" |
1447 |
1382 |
10.00 |
1.16 |
0.75 |
0.86 |
19 |
A" |
1330 |
1271 |
2.82 |
0.19 |
0.75 |
0.86 |
20 |
A" |
937 |
895 |
9.42 |
1.98 |
0.75 |
0.86 |
21 |
A" |
898 |
858 |
2.63 |
0.01 |
0.75 |
0.86 |
22 |
A" |
699 |
667 |
16.77 |
12.07 |
0.75 |
0.86 |
23 |
A" |
332 |
318 |
9.66 |
3.19 |
0.75 |
0.86 |
24 |
A" |
185 |
177 |
0.00 |
0.09 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17568.9 cm
-1
Scaled (by 0.9552) Zero Point Vibrational Energy (zpe) 16781.8 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/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.474 |
|
|
|
2 |
O |
-0.568 |
|
|
|
3 |
C |
-0.285 |
|
|
|
4 |
C |
-0.285 |
|
|
|
5 |
H |
0.099 |
|
|
|
6 |
H |
0.099 |
|
|
|
7 |
H |
0.125 |
|
|
|
8 |
H |
0.125 |
|
|
|
9 |
H |
0.108 |
|
|
|
10 |
H |
0.108 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.470 |
-3.166 |
0.000 |
4.016 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.097 |
2.155 |
0.000 |
y |
2.155 |
-33.825 |
0.000 |
z |
0.000 |
0.000 |
-28.291 |
|
Traceless |
| x | y | z |
x |
-4.039 |
2.155 |
0.000 |
y |
2.155 |
-2.131 |
0.000 |
z |
0.000 |
0.000 |
6.170 |
|
Polar |
3z2-r2 | 12.340 |
x2-y2 | -1.272 |
xy | 2.155 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.497 |
-0.685 |
0.000 |
y |
-0.685 |
7.126 |
0.000 |
z |
0.000 |
0.000 |
7.893 |
<r2> (average value of r
2) Å
2
<r2> |
100.516 |
(<r2>)1/2 |
10.026 |