Vibrational Frequencies calculated at HF/6-31G(2df,p)
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 |
3284 |
2973 |
8.69 |
|
|
|
2 |
A |
3268 |
2959 |
2.31 |
|
|
|
3 |
A |
3222 |
2917 |
26.49 |
|
|
|
4 |
A |
3215 |
2911 |
9.17 |
|
|
|
5 |
A |
1611 |
1459 |
0.07 |
|
|
|
6 |
A |
1596 |
1445 |
5.03 |
|
|
|
7 |
A |
1439 |
1303 |
22.72 |
|
|
|
8 |
A |
1410 |
1276 |
1.94 |
|
|
|
9 |
A |
1289 |
1167 |
12.68 |
|
|
|
10 |
A |
1221 |
1106 |
0.33 |
|
|
|
11 |
A |
1189 |
1077 |
423.77 |
|
|
|
12 |
A |
1061 |
961 |
1.80 |
|
|
|
13 |
A |
1050 |
951 |
22.12 |
|
|
|
14 |
A |
975 |
883 |
30.15 |
|
|
|
15 |
A |
910 |
824 |
44.16 |
|
|
|
16 |
A |
753 |
682 |
0.67 |
|
|
|
17 |
A |
741 |
671 |
6.90 |
|
|
|
18 |
A |
538 |
488 |
8.21 |
|
|
|
19 |
A |
530 |
480 |
1.22 |
|
|
|
20 |
A |
500 |
453 |
0.13 |
|
|
|
21 |
A |
412 |
373 |
5.19 |
|
|
|
22 |
A |
271 |
246 |
0.07 |
|
|
|
23 |
A |
235 |
213 |
2.23 |
|
|
|
24 |
A |
115 |
105 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15417.5 cm
-1
Scaled (by 0.9055) Zero Point Vibrational Energy (zpe) 13960.5 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 HF/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.180 |
|
|
|
2 |
H |
0.180 |
|
|
|
3 |
S |
-0.291 |
|
|
|
4 |
C |
0.072 |
|
|
|
5 |
S |
0.057 |
|
|
|
6 |
S |
0.057 |
|
|
|
7 |
H |
0.182 |
|
|
|
8 |
C |
-0.311 |
|
|
|
9 |
H |
0.182 |
|
|
|
10 |
C |
-0.311 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-5.549 |
0.000 |
0.000 |
5.549 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-54.970 |
0.000 |
0.000 |
y |
0.000 |
-59.383 |
0.357 |
z |
0.000 |
0.357 |
-57.928 |
|
Traceless |
| x | y | z |
x |
3.685 |
0.000 |
0.000 |
y |
0.000 |
-2.934 |
0.357 |
z |
0.000 |
0.357 |
-0.752 |
|
Polar |
3z2-r2 | -1.503 |
x2-y2 | 4.413 |
xy | 0.000 |
xz | 0.000 |
yz | 0.357 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
17.421 |
0.000 |
0.000 |
y |
0.000 |
11.483 |
-0.157 |
z |
0.000 |
-0.157 |
7.791 |
<r2> (average value of r
2) Å
2
<r2> |
273.862 |
(<r2>)1/2 |
16.549 |