Vibrational Frequencies calculated at LSDA/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 |
3121 |
3058 |
2.41 |
|
|
|
2 |
A |
3101 |
3038 |
15.26 |
|
|
|
3 |
A |
3087 |
3025 |
11.39 |
|
|
|
4 |
A |
3074 |
3012 |
0.69 |
|
|
|
5 |
A |
3068 |
3006 |
3.83 |
|
|
|
6 |
A |
3011 |
2949 |
15.75 |
|
|
|
7 |
A |
2997 |
2936 |
15.91 |
|
|
|
8 |
A |
2991 |
2930 |
0.91 |
|
|
|
9 |
A |
1731 |
1696 |
253.83 |
|
|
|
10 |
A |
1484 |
1454 |
10.45 |
|
|
|
11 |
A |
1473 |
1443 |
18.35 |
|
|
|
12 |
A |
1458 |
1429 |
0.30 |
|
|
|
13 |
A |
1450 |
1420 |
27.09 |
|
|
|
14 |
A |
1429 |
1400 |
38.82 |
|
|
|
15 |
A |
1405 |
1377 |
19.97 |
|
|
|
16 |
A |
1369 |
1342 |
45.17 |
|
|
|
17 |
A |
1275 |
1249 |
19.17 |
|
|
|
18 |
A |
1249 |
1224 |
0.19 |
|
|
|
19 |
A |
1142 |
1119 |
167.42 |
|
|
|
20 |
A |
1094 |
1072 |
6.61 |
|
|
|
21 |
A |
1032 |
1011 |
0.00 |
|
|
|
22 |
A |
1015 |
995 |
13.62 |
|
|
|
23 |
A |
1015 |
994 |
5.12 |
|
|
|
24 |
A |
955 |
936 |
23.62 |
|
|
|
25 |
A |
796 |
780 |
11.37 |
|
|
|
26 |
A |
663 |
650 |
0.10 |
|
|
|
27 |
A |
616 |
604 |
70.71 |
|
|
|
28 |
A |
504 |
494 |
0.77 |
|
|
|
29 |
A |
432 |
423 |
4.48 |
|
|
|
30 |
A |
364 |
357 |
1.07 |
|
|
|
31 |
A |
304 |
298 |
1.80 |
|
|
|
32 |
A |
257 |
252 |
0.05 |
|
|
|
33 |
A |
162 |
159 |
0.74 |
|
|
|
34 |
A |
160 |
157 |
1.06 |
|
|
|
35 |
A |
89 |
87 |
0.46 |
|
|
|
36 |
A |
48 |
47 |
0.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24711.4 cm
-1
Scaled (by 0.9797) Zero Point Vibrational Energy (zpe) 24209.8 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 LSDA/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.335 |
|
|
|
2 |
C |
0.056 |
|
|
|
3 |
S |
0.290 |
|
|
|
4 |
H |
0.204 |
|
|
|
5 |
H |
0.218 |
|
|
|
6 |
H |
0.204 |
|
|
|
7 |
C |
-0.556 |
|
|
|
8 |
H |
0.204 |
|
|
|
9 |
H |
0.204 |
|
|
|
10 |
C |
-0.561 |
|
|
|
11 |
H |
0.197 |
|
|
|
12 |
H |
0.182 |
|
|
|
13 |
H |
0.197 |
|
|
|
14 |
C |
-0.504 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.746 |
3.846 |
-0.000 |
4.725 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-46.994 |
3.999 |
0.000 |
y |
3.999 |
-44.937 |
0.000 |
z |
0.000 |
0.000 |
-44.276 |
|
Traceless |
| x | y | z |
x |
-2.387 |
3.999 |
0.000 |
y |
3.999 |
0.698 |
0.000 |
z |
0.000 |
0.000 |
1.689 |
|
Polar |
3z2-r2 | 3.379 |
x2-y2 | -2.057 |
xy | 3.999 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.360 |
-0.087 |
-0.000 |
y |
-0.087 |
8.910 |
-0.000 |
z |
-0.000 |
-0.000 |
6.315 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |