Vibrational Frequencies calculated at B2PLYP=FULLultrafine/6-31G*
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' |
3202 |
3038 |
4.01 |
104.13 |
0.70 |
0.83 |
2 |
A' |
3193 |
3029 |
11.95 |
100.50 |
0.75 |
0.86 |
3 |
A' |
3091 |
2933 |
6.92 |
196.91 |
0.00 |
0.01 |
4 |
A' |
1527 |
1448 |
21.00 |
2.84 |
0.74 |
0.85 |
5 |
A' |
1503 |
1426 |
3.09 |
25.87 |
0.72 |
0.84 |
6 |
A' |
1397 |
1325 |
7.70 |
0.60 |
0.70 |
0.82 |
7 |
A' |
1112 |
1055 |
107.16 |
6.86 |
0.39 |
0.56 |
8 |
A' |
1058 |
1003 |
21.78 |
6.91 |
0.61 |
0.76 |
9 |
A' |
988 |
937 |
14.38 |
9.22 |
0.71 |
0.83 |
10 |
A' |
662 |
628 |
10.11 |
27.82 |
0.11 |
0.20 |
11 |
A' |
367 |
348 |
7.93 |
1.47 |
0.27 |
0.43 |
12 |
A' |
291 |
276 |
0.72 |
1.60 |
0.73 |
0.84 |
13 |
A' |
235 |
223 |
0.54 |
0.07 |
0.52 |
0.68 |
14 |
A" |
3201 |
3037 |
2.64 |
38.10 |
0.75 |
0.86 |
15 |
A" |
3189 |
3026 |
0.02 |
7.36 |
0.75 |
0.86 |
16 |
A" |
3089 |
2931 |
4.04 |
0.18 |
0.75 |
0.86 |
17 |
A" |
1508 |
1431 |
0.59 |
31.92 |
0.75 |
0.86 |
18 |
A" |
1490 |
1413 |
9.69 |
4.06 |
0.75 |
0.86 |
19 |
A" |
1374 |
1303 |
1.37 |
1.26 |
0.75 |
0.86 |
20 |
A" |
963 |
913 |
5.84 |
6.27 |
0.75 |
0.86 |
21 |
A" |
924 |
877 |
2.08 |
0.87 |
0.75 |
0.86 |
22 |
A" |
693 |
657 |
20.52 |
16.14 |
0.75 |
0.86 |
23 |
A" |
299 |
284 |
7.56 |
3.52 |
0.75 |
0.86 |
24 |
A" |
182 |
172 |
0.00 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17768.3 cm
-1
Scaled (by 0.9487) Zero Point Vibrational Energy (zpe) 16856.8 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 B2PLYP=FULLultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.776 |
|
|
|
2 |
O |
-0.639 |
|
|
|
3 |
C |
-0.648 |
|
|
|
4 |
C |
-0.648 |
|
|
|
5 |
H |
0.178 |
|
|
|
6 |
H |
0.178 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.204 |
|
|
|
9 |
H |
0.198 |
|
|
|
10 |
H |
0.204 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.462 |
-3.108 |
0.000 |
3.965 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.009 |
2.292 |
-0.008 |
y |
2.292 |
-34.118 |
0.014 |
z |
-0.008 |
0.014 |
-28.714 |
|
Traceless |
| x | y | z |
x |
-3.593 |
2.292 |
-0.008 |
y |
2.292 |
-2.256 |
0.014 |
z |
-0.008 |
0.014 |
5.850 |
|
Polar |
3z2-r2 | 11.699 |
x2-y2 | -0.891 |
xy | 2.292 |
xz | -0.008 |
yz | 0.014 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.622 |
-0.868 |
0.001 |
y |
-0.868 |
6.236 |
0.001 |
z |
0.001 |
0.001 |
6.810 |
<r2> (average value of r
2) Å
2
<r2> |
102.924 |
(<r2>)1/2 |
10.145 |