Vibrational Frequencies calculated at B1B95/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' |
3178 |
3046 |
2.43 |
92.33 |
0.70 |
0.83 |
2 |
A' |
3169 |
3038 |
7.99 |
91.04 |
0.75 |
0.85 |
3 |
A' |
3064 |
2937 |
6.57 |
323.96 |
0.00 |
0.00 |
4 |
A' |
1473 |
1412 |
17.65 |
0.90 |
0.72 |
0.84 |
5 |
A' |
1451 |
1391 |
4.62 |
8.20 |
0.69 |
0.82 |
6 |
A' |
1328 |
1273 |
11.26 |
2.63 |
0.06 |
0.10 |
7 |
A' |
1120 |
1073 |
144.50 |
12.69 |
0.41 |
0.59 |
8 |
A' |
1022 |
980 |
15.42 |
0.42 |
0.75 |
0.86 |
9 |
A' |
954 |
915 |
5.91 |
0.91 |
0.72 |
0.84 |
10 |
A' |
667 |
639 |
7.35 |
27.91 |
0.12 |
0.21 |
11 |
A' |
361 |
346 |
6.94 |
1.75 |
0.22 |
0.36 |
12 |
A' |
275 |
264 |
0.36 |
3.01 |
0.70 |
0.83 |
13 |
A' |
228 |
218 |
0.26 |
0.08 |
0.59 |
0.74 |
14 |
A" |
3177 |
3045 |
0.90 |
35.88 |
0.75 |
0.86 |
15 |
A" |
3166 |
3035 |
0.07 |
10.36 |
0.75 |
0.86 |
16 |
A" |
3063 |
2936 |
3.03 |
1.25 |
0.75 |
0.86 |
17 |
A" |
1454 |
1394 |
0.02 |
8.56 |
0.75 |
0.86 |
18 |
A" |
1437 |
1378 |
9.12 |
0.77 |
0.75 |
0.86 |
19 |
A" |
1308 |
1253 |
1.84 |
0.49 |
0.75 |
0.86 |
20 |
A" |
927 |
889 |
8.43 |
0.58 |
0.75 |
0.86 |
21 |
A" |
887 |
850 |
2.65 |
0.17 |
0.75 |
0.86 |
22 |
A" |
692 |
664 |
14.17 |
13.86 |
0.75 |
0.86 |
23 |
A" |
314 |
301 |
8.65 |
3.62 |
0.75 |
0.86 |
24 |
A" |
184 |
177 |
0.00 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17449.3 cm
-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 16725.2 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 B1B95/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.783 |
|
|
|
2 |
O |
-0.838 |
|
|
|
3 |
C |
-0.922 |
|
|
|
4 |
C |
-0.922 |
|
|
|
5 |
H |
0.351 |
|
|
|
6 |
H |
0.351 |
|
|
|
7 |
H |
0.290 |
|
|
|
8 |
H |
0.290 |
|
|
|
9 |
H |
0.309 |
|
|
|
10 |
H |
0.309 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.562 |
-3.208 |
0.000 |
4.105 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.465 |
2.199 |
0.000 |
y |
2.199 |
-34.019 |
0.000 |
z |
0.000 |
0.000 |
-28.439 |
|
Traceless |
| x | y | z |
x |
-4.236 |
2.199 |
0.000 |
y |
2.199 |
-2.067 |
0.000 |
z |
0.000 |
0.000 |
6.304 |
|
Polar |
3z2-r2 | 12.607 |
x2-y2 | -1.446 |
xy | 2.199 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.190 |
-0.673 |
0.000 |
y |
-0.673 |
7.869 |
0.000 |
z |
0.000 |
0.000 |
8.576 |
<r2> (average value of r
2) Å
2
<r2> |
100.904 |
(<r2>)1/2 |
10.045 |