Vibrational Frequencies calculated at LSDA/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 |
3106 |
3056 |
1.39 |
|
|
|
2 |
A |
3079 |
3029 |
7.18 |
|
|
|
3 |
A |
3076 |
3027 |
7.24 |
|
|
|
4 |
A |
3063 |
3014 |
0.88 |
|
|
|
5 |
A |
3037 |
2988 |
2.77 |
|
|
|
6 |
A |
2988 |
2940 |
17.05 |
|
|
|
7 |
A |
2984 |
2936 |
4.84 |
|
|
|
8 |
A |
2981 |
2934 |
5.31 |
|
|
|
9 |
A |
1792 |
1764 |
264.68 |
|
|
|
10 |
A |
1427 |
1404 |
4.61 |
|
|
|
11 |
A |
1416 |
1394 |
12.74 |
|
|
|
12 |
A |
1399 |
1376 |
0.26 |
|
|
|
13 |
A |
1391 |
1369 |
16.35 |
|
|
|
14 |
A |
1372 |
1350 |
21.24 |
|
|
|
15 |
A |
1338 |
1317 |
7.95 |
|
|
|
16 |
A |
1299 |
1278 |
41.77 |
|
|
|
17 |
A |
1226 |
1206 |
15.52 |
|
|
|
18 |
A |
1210 |
1190 |
0.09 |
|
|
|
19 |
A |
1122 |
1104 |
154.64 |
|
|
|
20 |
A |
1068 |
1051 |
12.54 |
|
|
|
21 |
A |
994 |
978 |
0.01 |
|
|
|
22 |
A |
978 |
962 |
4.45 |
|
|
|
23 |
A |
969 |
954 |
3.03 |
|
|
|
24 |
A |
920 |
905 |
16.59 |
|
|
|
25 |
A |
759 |
747 |
6.67 |
|
|
|
26 |
A |
708 |
697 |
0.73 |
|
|
|
27 |
A |
642 |
631 |
54.51 |
|
|
|
28 |
A |
504 |
496 |
0.88 |
|
|
|
29 |
A |
429 |
422 |
3.02 |
|
|
|
30 |
A |
367 |
361 |
1.63 |
|
|
|
31 |
A |
302 |
297 |
1.31 |
|
|
|
32 |
A |
252 |
248 |
0.13 |
|
|
|
33 |
A |
171 |
168 |
0.46 |
|
|
|
34 |
A |
162 |
159 |
0.79 |
|
|
|
35 |
A |
101 |
100 |
0.29 |
|
|
|
36 |
A |
51 |
51 |
0.03 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 24340.2 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 23950.7 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 LSDA/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
O |
-0.254 |
|
|
|
2 |
C |
0.328 |
|
|
|
3 |
S |
-0.129 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.179 |
|
|
|
7 |
C |
-0.580 |
|
|
|
8 |
H |
0.163 |
|
|
|
9 |
H |
0.163 |
|
|
|
10 |
C |
-0.243 |
|
|
|
11 |
H |
0.176 |
|
|
|
12 |
H |
0.160 |
|
|
|
13 |
H |
0.176 |
|
|
|
14 |
C |
-0.502 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.632 |
3.266 |
-0.000 |
4.194 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-45.854 |
3.481 |
-0.001 |
y |
3.481 |
-44.201 |
0.000 |
z |
-0.001 |
0.000 |
-43.593 |
|
Traceless |
| x | y | z |
x |
-1.957 |
3.481 |
-0.001 |
y |
3.481 |
0.523 |
0.000 |
z |
-0.001 |
0.000 |
1.434 |
|
Polar |
3z2-r2 | 2.868 |
x2-y2 | -1.653 |
xy | 3.481 |
xz | -0.001 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
13.516 |
0.117 |
0.000 |
y |
0.117 |
9.438 |
-0.000 |
z |
0.000 |
-0.000 |
7.094 |
<r2> (average value of r
2) Å
2
<r2> |
0.000 |
(<r2>)1/2 |
0.000 |