Vibrational Frequencies calculated at BLYP/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 |
3573 |
3544 |
14.19 |
|
|
|
2 |
A |
3095 |
3070 |
21.23 |
|
|
|
3 |
A |
3006 |
2982 |
13.09 |
|
|
|
4 |
A |
2982 |
2958 |
20.56 |
|
|
|
5 |
A |
2974 |
2950 |
38.42 |
|
|
|
6 |
A |
2956 |
2932 |
56.25 |
|
|
|
7 |
A |
1683 |
1669 |
85.05 |
|
|
|
8 |
A |
1487 |
1475 |
5.42 |
|
|
|
9 |
A |
1482 |
1470 |
3.19 |
|
|
|
10 |
A |
1390 |
1379 |
0.31 |
|
|
|
11 |
A |
1250 |
1240 |
0.36 |
|
|
|
12 |
A |
1243 |
1233 |
47.72 |
|
|
|
13 |
A |
1201 |
1191 |
1.02 |
|
|
|
14 |
A |
1136 |
1127 |
194.19 |
|
|
|
15 |
A |
1117 |
1108 |
0.23 |
|
|
|
16 |
A |
1102 |
1093 |
3.34 |
|
|
|
17 |
A |
995 |
987 |
13.96 |
|
|
|
18 |
A |
950 |
942 |
0.30 |
|
|
|
19 |
A |
881 |
874 |
2.23 |
|
|
|
20 |
A |
861 |
854 |
0.10 |
|
|
|
21 |
A |
735 |
730 |
39.30 |
|
|
|
22 |
A |
731 |
725 |
10.67 |
|
|
|
23 |
A |
679 |
673 |
1.68 |
|
|
|
24 |
A |
571 |
566 |
0.09 |
|
|
|
25 |
A |
469 |
465 |
4.35 |
|
|
|
26 |
A |
459 |
455 |
0.48 |
|
|
|
27 |
A |
408 |
405 |
97.65 |
|
|
|
28 |
A |
366 |
363 |
10.84 |
|
|
|
29 |
A |
223 |
221 |
4.06 |
|
|
|
30 |
A |
86 |
86 |
3.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20045.2 cm
-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 19882.8 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 BLYP/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.066 |
|
|
|
2 |
C |
-0.430 |
|
|
|
3 |
C |
0.333 |
|
|
|
4 |
C |
-0.138 |
|
|
|
5 |
C |
-0.414 |
|
|
|
6 |
O |
-0.575 |
|
|
|
7 |
H |
0.173 |
|
|
|
8 |
H |
0.098 |
|
|
|
9 |
H |
0.162 |
|
|
|
10 |
H |
0.173 |
|
|
|
11 |
H |
0.162 |
|
|
|
12 |
H |
0.390 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.992 |
1.813 |
0.001 |
2.693 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-42.270 |
1.599 |
0.001 |
y |
1.599 |
-38.890 |
-0.000 |
z |
0.001 |
-0.000 |
-44.619 |
|
Traceless |
| x | y | z |
x |
-0.515 |
1.599 |
0.001 |
y |
1.599 |
4.554 |
-0.000 |
z |
0.001 |
-0.000 |
-4.039 |
|
Polar |
3z2-r2 | -8.078 |
x2-y2 | -3.380 |
xy | 1.599 |
xz | 0.001 |
yz | -0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.469 |
-0.536 |
0.000 |
y |
-0.536 |
10.341 |
0.000 |
z |
0.000 |
0.000 |
5.498 |
<r2> (average value of r
2) Å
2
<r2> |
194.720 |
(<r2>)1/2 |
13.954 |