Vibrational Frequencies calculated at B97D3/6-31G*
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 |
3655 |
3583 |
21.36 |
|
|
|
2 |
A |
3125 |
3064 |
23.04 |
|
|
|
3 |
A |
3037 |
2978 |
13.89 |
|
|
|
4 |
A |
3011 |
2952 |
22.00 |
|
|
|
5 |
A |
2999 |
2940 |
43.32 |
|
|
|
6 |
A |
2979 |
2921 |
62.76 |
|
|
|
7 |
A |
1708 |
1674 |
92.44 |
|
|
|
8 |
A |
1496 |
1467 |
4.76 |
|
|
|
9 |
A |
1491 |
1462 |
3.66 |
|
|
|
10 |
A |
1410 |
1382 |
1.18 |
|
|
|
11 |
A |
1268 |
1244 |
6.09 |
|
|
|
12 |
A |
1258 |
1234 |
52.82 |
|
|
|
13 |
A |
1216 |
1192 |
0.83 |
|
|
|
14 |
A |
1154 |
1131 |
191.15 |
|
|
|
15 |
A |
1132 |
1110 |
0.18 |
|
|
|
16 |
A |
1116 |
1094 |
3.56 |
|
|
|
17 |
A |
1010 |
990 |
13.91 |
|
|
|
18 |
A |
962 |
943 |
0.31 |
|
|
|
19 |
A |
893 |
875 |
2.02 |
|
|
|
20 |
A |
876 |
859 |
0.15 |
|
|
|
21 |
A |
752 |
737 |
10.64 |
|
|
|
22 |
A |
734 |
720 |
45.00 |
|
|
|
23 |
A |
696 |
682 |
1.70 |
|
|
|
24 |
A |
585 |
574 |
0.17 |
|
|
|
25 |
A |
472 |
462 |
4.01 |
|
|
|
26 |
A |
470 |
461 |
0.46 |
|
|
|
27 |
A |
407 |
399 |
101.54 |
|
|
|
28 |
A |
373 |
366 |
11.24 |
|
|
|
29 |
A |
220 |
216 |
4.42 |
|
|
|
30 |
A |
76 |
75 |
3.72 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20290.2 cm
-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19892.5 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 B97D3/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.085 |
|
|
|
2 |
C |
-0.473 |
|
|
|
3 |
C |
0.334 |
|
|
|
4 |
C |
-0.179 |
|
|
|
5 |
C |
-0.458 |
|
|
|
6 |
O |
-0.595 |
|
|
|
7 |
H |
0.194 |
|
|
|
8 |
H |
0.129 |
|
|
|
9 |
H |
0.182 |
|
|
|
10 |
H |
0.194 |
|
|
|
11 |
H |
0.182 |
|
|
|
12 |
H |
0.406 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.016 |
1.837 |
-0.001 |
2.727 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-41.927 |
-1.630 |
0.001 |
y |
-1.630 |
-38.507 |
-0.001 |
z |
0.001 |
-0.001 |
-44.344 |
|
Traceless |
| x | y | z |
x |
-0.501 |
-1.630 |
0.001 |
y |
-1.630 |
4.629 |
-0.001 |
z |
0.001 |
-0.001 |
-4.128 |
|
Polar |
3z2-r2 | -8.255 |
x2-y2 | -3.420 |
xy | -1.630 |
xz | 0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.287 |
0.571 |
0.001 |
y |
0.571 |
10.227 |
-0.000 |
z |
0.001 |
-0.000 |
5.490 |
<r2> (average value of r
2) Å
2
<r2> |
192.300 |
(<r2>)1/2 |
13.867 |