Vibrational Frequencies calculated at B3LYP/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' |
3143 |
3041 |
3.17 |
89.90 |
0.70 |
0.83 |
2 |
A' |
3135 |
3033 |
10.12 |
94.78 |
0.75 |
0.86 |
3 |
A' |
3040 |
2941 |
7.85 |
324.38 |
0.00 |
0.00 |
4 |
A' |
1476 |
1428 |
16.82 |
0.87 |
0.72 |
0.84 |
5 |
A' |
1455 |
1408 |
4.55 |
8.29 |
0.69 |
0.82 |
6 |
A' |
1333 |
1290 |
7.84 |
3.57 |
0.05 |
0.10 |
7 |
A' |
1080 |
1045 |
136.31 |
13.31 |
0.40 |
0.57 |
8 |
A' |
1024 |
990 |
15.77 |
0.42 |
0.72 |
0.84 |
9 |
A' |
954 |
923 |
11.04 |
1.34 |
0.67 |
0.80 |
10 |
A' |
628 |
607 |
8.63 |
31.23 |
0.12 |
0.22 |
11 |
A' |
365 |
353 |
6.74 |
2.28 |
0.20 |
0.34 |
12 |
A' |
279 |
270 |
0.32 |
3.45 |
0.70 |
0.82 |
13 |
A' |
222 |
215 |
0.29 |
0.09 |
0.65 |
0.79 |
14 |
A" |
3143 |
3041 |
1.20 |
38.17 |
0.75 |
0.86 |
15 |
A" |
3131 |
3029 |
0.10 |
11.53 |
0.75 |
0.86 |
16 |
A" |
3038 |
2939 |
3.96 |
1.55 |
0.75 |
0.86 |
17 |
A" |
1459 |
1412 |
0.01 |
8.69 |
0.75 |
0.86 |
18 |
A" |
1442 |
1396 |
8.64 |
0.69 |
0.75 |
0.86 |
19 |
A" |
1312 |
1270 |
0.83 |
0.79 |
0.75 |
0.86 |
20 |
A" |
929 |
898 |
6.88 |
0.47 |
0.75 |
0.86 |
21 |
A" |
892 |
863 |
1.76 |
0.14 |
0.75 |
0.86 |
22 |
A" |
657 |
635 |
16.02 |
16.34 |
0.75 |
0.86 |
23 |
A" |
314 |
304 |
8.22 |
4.11 |
0.75 |
0.86 |
24 |
A" |
181 |
175 |
0.00 |
0.05 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17314.8 cm
-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 16752.0 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 B3LYP/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.898 |
|
|
|
2 |
O |
-0.900 |
|
|
|
3 |
C |
-0.619 |
|
|
|
4 |
C |
-0.619 |
|
|
|
5 |
H |
0.234 |
|
|
|
6 |
H |
0.234 |
|
|
|
7 |
H |
0.190 |
|
|
|
8 |
H |
0.190 |
|
|
|
9 |
H |
0.197 |
|
|
|
10 |
H |
0.197 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.598 |
-3.204 |
0.000 |
4.125 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.935 |
2.297 |
0.000 |
y |
2.297 |
-34.512 |
0.000 |
z |
0.000 |
0.000 |
-28.876 |
|
Traceless |
| x | y | z |
x |
-4.242 |
2.297 |
0.000 |
y |
2.297 |
-2.106 |
0.000 |
z |
0.000 |
0.000 |
6.348 |
|
Polar |
3z2-r2 | 12.696 |
x2-y2 | -1.424 |
xy | 2.297 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.382 |
-0.718 |
0.000 |
y |
-0.718 |
8.124 |
0.000 |
z |
0.000 |
0.000 |
8.871 |
<r2> (average value of r
2) Å
2
<r2> |
103.017 |
(<r2>)1/2 |
10.150 |