Vibrational Frequencies calculated at B3LYP/3-21G
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 |
3497 |
3375 |
12.32 |
|
|
|
2 |
A |
3298 |
3182 |
6.00 |
|
|
|
3 |
A |
3192 |
3080 |
5.72 |
|
|
|
4 |
A |
3121 |
3012 |
18.77 |
|
|
|
5 |
A |
3067 |
2960 |
11.92 |
|
|
|
6 |
A |
3034 |
2928 |
28.62 |
|
|
|
7 |
A |
1734 |
1673 |
18.98 |
|
|
|
8 |
A |
1535 |
1481 |
3.01 |
|
|
|
9 |
A |
1523 |
1469 |
4.76 |
|
|
|
10 |
A |
1361 |
1313 |
21.97 |
|
|
|
11 |
A |
1329 |
1283 |
19.45 |
|
|
|
12 |
A |
1300 |
1254 |
86.29 |
|
|
|
13 |
A |
1255 |
1211 |
1.44 |
|
|
|
14 |
A |
1217 |
1175 |
11.80 |
|
|
|
15 |
A |
1187 |
1145 |
4.75 |
|
|
|
16 |
A |
1139 |
1099 |
133.29 |
|
|
|
17 |
A |
1009 |
974 |
0.88 |
|
|
|
18 |
A |
990 |
955 |
1.17 |
|
|
|
19 |
A |
900 |
868 |
15.39 |
|
|
|
20 |
A |
847 |
817 |
58.80 |
|
|
|
21 |
A |
799 |
771 |
11.71 |
|
|
|
22 |
A |
772 |
745 |
33.06 |
|
|
|
23 |
A |
637 |
615 |
4.15 |
|
|
|
24 |
A |
525 |
506 |
1.96 |
|
|
|
25 |
A |
495 |
478 |
2.00 |
|
|
|
26 |
A |
455 |
439 |
9.27 |
|
|
|
27 |
A |
359 |
347 |
5.95 |
|
|
|
28 |
A |
251 |
242 |
52.06 |
|
|
|
29 |
A |
216 |
209 |
90.52 |
|
|
|
30 |
A |
135 |
131 |
2.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20589.4 cm
-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 19866.7 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.318 |
|
|
|
2 |
C |
-0.527 |
|
|
|
3 |
C |
0.335 |
|
|
|
4 |
C |
-0.450 |
|
|
|
5 |
C |
-0.599 |
|
|
|
6 |
O |
-0.567 |
|
|
|
7 |
H |
0.228 |
|
|
|
8 |
H |
0.201 |
|
|
|
9 |
H |
0.235 |
|
|
|
10 |
H |
0.232 |
|
|
|
11 |
H |
0.241 |
|
|
|
12 |
H |
0.353 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.647 |
3.062 |
0.682 |
3.543 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-43.367 |
2.299 |
1.430 |
y |
2.299 |
-39.444 |
0.101 |
z |
1.430 |
0.101 |
-44.972 |
|
Traceless |
| x | y | z |
x |
-1.159 |
2.299 |
1.430 |
y |
2.299 |
4.725 |
0.101 |
z |
1.430 |
0.101 |
-3.566 |
|
Polar |
3z2-r2 | -7.132 |
x2-y2 | -3.923 |
xy | 2.299 |
xz | 1.430 |
yz | 0.101 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.374 |
1.086 |
0.232 |
y |
1.086 |
9.040 |
0.070 |
z |
0.232 |
0.070 |
4.625 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |