Vibrational Frequencies calculated at mPW1PW91/3-21G*
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' |
3549 |
3370 |
50.71 |
|
|
|
2 |
A' |
3188 |
3027 |
1.09 |
|
|
|
3 |
A' |
3098 |
2942 |
0.51 |
|
|
|
4 |
A' |
1639 |
1557 |
72.99 |
|
|
|
5 |
A' |
1525 |
1449 |
8.89 |
|
|
|
6 |
A' |
1445 |
1372 |
26.60 |
|
|
|
7 |
A' |
1200 |
1139 |
187.74 |
|
|
|
8 |
A' |
1042 |
989 |
49.18 |
|
|
|
9 |
A' |
939 |
891 |
195.18 |
|
|
|
10 |
A' |
774 |
735 |
60.03 |
|
|
|
11 |
A' |
527 |
501 |
128.70 |
|
|
|
12 |
A' |
486 |
462 |
30.72 |
|
|
|
13 |
A' |
430 |
409 |
225.08 |
|
|
|
14 |
A' |
309 |
293 |
2.20 |
|
|
|
15 |
A" |
3683 |
3497 |
61.18 |
|
|
|
16 |
A" |
3199 |
3037 |
1.68 |
|
|
|
17 |
A" |
1530 |
1453 |
2.25 |
|
|
|
18 |
A" |
1442 |
1369 |
224.39 |
|
|
|
19 |
A" |
1070 |
1016 |
7.24 |
|
|
|
20 |
A" |
1008 |
958 |
0.00 |
|
|
|
21 |
A" |
434 |
412 |
0.79 |
|
|
|
22 |
A" |
342 |
324 |
1.45 |
|
|
|
23 |
A" |
249 |
237 |
0.04 |
|
|
|
24 |
A" |
188 |
179 |
7.84 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16647.2 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 15808.2 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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.920 |
|
|
|
2 |
S |
1.284 |
|
|
|
3 |
N |
-0.867 |
|
|
|
4 |
O |
-0.487 |
|
|
|
5 |
O |
-0.487 |
|
|
|
6 |
H |
0.266 |
|
|
|
7 |
H |
0.255 |
|
|
|
8 |
H |
0.255 |
|
|
|
9 |
H |
0.351 |
|
|
|
10 |
H |
0.351 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.811 |
3.821 |
0.000 |
4.228 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-33.580 |
4.952 |
0.000 |
y |
4.952 |
-32.982 |
0.000 |
z |
0.000 |
0.000 |
-39.761 |
|
Traceless |
| x | y | z |
x |
2.792 |
4.952 |
0.000 |
y |
4.952 |
3.688 |
0.000 |
z |
0.000 |
0.000 |
-6.480 |
|
Polar |
3z2-r2 | -12.960 |
x2-y2 | -0.598 |
xy | 4.952 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.657 |
0.312 |
0.000 |
y |
0.312 |
4.933 |
0.000 |
z |
0.000 |
0.000 |
5.155 |
<r2> (average value of r
2) Å
2
<r2> |
119.396 |
(<r2>)1/2 |
10.927 |