Vibrational Frequencies calculated at HF/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 |
3352 |
3027 |
3.30 |
|
|
|
2 |
A |
3336 |
3012 |
0.13 |
|
|
|
3 |
A |
3278 |
2959 |
17.97 |
|
|
|
4 |
A |
3271 |
2954 |
5.41 |
|
|
|
5 |
A |
1637 |
1478 |
0.82 |
|
|
|
6 |
A |
1626 |
1469 |
15.31 |
|
|
|
7 |
A |
1460 |
1318 |
20.32 |
|
|
|
8 |
A |
1436 |
1297 |
3.77 |
|
|
|
9 |
A |
1303 |
1177 |
0.15 |
|
|
|
10 |
A |
1249 |
1128 |
0.59 |
|
|
|
11 |
A |
1136 |
1025 |
308.47 |
|
|
|
12 |
A |
1092 |
986 |
5.52 |
|
|
|
13 |
A |
1071 |
967 |
50.63 |
|
|
|
14 |
A |
955 |
862 |
5.40 |
|
|
|
15 |
A |
865 |
781 |
49.23 |
|
|
|
16 |
A |
709 |
641 |
1.22 |
|
|
|
17 |
A |
682 |
616 |
13.59 |
|
|
|
18 |
A |
522 |
471 |
1.34 |
|
|
|
19 |
A |
501 |
452 |
6.14 |
|
|
|
20 |
A |
491 |
443 |
0.14 |
|
|
|
21 |
A |
403 |
364 |
3.23 |
|
|
|
22 |
A |
279 |
252 |
0.01 |
|
|
|
23 |
A |
222 |
201 |
2.01 |
|
|
|
24 |
A |
102 |
92 |
2.39 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15487.9 cm
-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 13984.0 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 HF/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.235 |
0.086 |
|
|
2 |
H |
0.235 |
0.086 |
|
|
3 |
S |
0.055 |
-0.330 |
|
|
4 |
C |
-0.763 |
0.386 |
|
|
5 |
S |
0.459 |
-0.216 |
|
|
6 |
S |
0.459 |
-0.216 |
|
|
7 |
H |
0.236 |
0.054 |
|
|
8 |
C |
-0.576 |
0.048 |
|
|
9 |
H |
0.236 |
0.054 |
|
|
10 |
C |
-0.576 |
0.048 |
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.063 |
0.000 |
0.000 |
6.063 |
CHELPG |
6.055 |
0.000 |
0.000 |
6.055 |
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-56.310 |
0.000 |
0.000 |
y |
0.000 |
-62.392 |
-0.641 |
z |
0.000 |
-0.641 |
-59.077 |
|
Traceless |
| x | y | z |
x |
4.425 |
0.000 |
0.000 |
y |
0.000 |
-4.699 |
-0.641 |
z |
0.000 |
-0.641 |
0.273 |
|
Polar |
3z2-r2 | 0.547 |
x2-y2 | 6.082 |
xy | 0.000 |
xz | 0.000 |
yz | -0.641 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
17.993 |
0.000 |
-0.000 |
y |
0.000 |
10.561 |
0.264 |
z |
-0.000 |
0.264 |
6.276 |
<r2> (average value of r
2) Å
2
<r2> |
288.151 |
(<r2>)1/2 |
16.975 |