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' |
3456 |
3400 |
45.55 |
|
|
|
2 |
A' |
3121 |
3071 |
0.35 |
|
|
|
3 |
A' |
3006 |
2958 |
0.39 |
|
|
|
4 |
A' |
1496 |
1472 |
44.71 |
|
|
|
5 |
A' |
1372 |
1350 |
5.89 |
|
|
|
6 |
A' |
1268 |
1247 |
36.88 |
|
|
|
7 |
A' |
1174 |
1155 |
125.10 |
|
|
|
8 |
A' |
936 |
921 |
61.75 |
|
|
|
9 |
A' |
875 |
861 |
75.83 |
|
|
|
10 |
A' |
738 |
726 |
16.51 |
|
|
|
11 |
A' |
615 |
606 |
209.96 |
|
|
|
12 |
A' |
492 |
484 |
48.68 |
|
|
|
13 |
A' |
466 |
458 |
5.16 |
|
|
|
14 |
A' |
286 |
281 |
4.71 |
|
|
|
15 |
A" |
3571 |
3513 |
58.86 |
|
|
|
16 |
A" |
3129 |
3079 |
0.08 |
|
|
|
17 |
A" |
1414 |
1392 |
146.20 |
|
|
|
18 |
A" |
1367 |
1345 |
46.84 |
|
|
|
19 |
A" |
1028 |
1012 |
0.06 |
|
|
|
20 |
A" |
908 |
894 |
2.85 |
|
|
|
21 |
A" |
387 |
381 |
1.63 |
|
|
|
22 |
A" |
324 |
318 |
2.15 |
|
|
|
23 |
A" |
218 |
215 |
4.73 |
|
|
|
24 |
A" |
191 |
188 |
26.08 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15917.7 cm
-1
Scaled (by 0.984) Zero Point Vibrational Energy (zpe) 15663.1 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 |
C |
-0.531 |
|
|
|
2 |
S |
0.306 |
|
|
|
3 |
N |
-0.513 |
|
|
|
4 |
O |
-0.236 |
|
|
|
5 |
O |
-0.236 |
|
|
|
6 |
H |
0.207 |
|
|
|
7 |
H |
0.198 |
|
|
|
8 |
H |
0.198 |
|
|
|
9 |
H |
0.303 |
|
|
|
10 |
H |
0.303 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.398 |
2.883 |
0.000 |
3.204 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.790 |
5.080 |
0.000 |
y |
5.080 |
-35.287 |
0.000 |
z |
0.000 |
0.000 |
-39.169 |
|
Traceless |
| x | y | z |
x |
5.438 |
5.080 |
0.000 |
y |
5.080 |
0.192 |
0.000 |
z |
0.000 |
0.000 |
-5.630 |
|
Polar |
3z2-r2 | -11.260 |
x2-y2 | 3.498 |
xy | 5.080 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.359 |
0.396 |
0.000 |
y |
0.396 |
6.140 |
0.000 |
z |
0.000 |
0.000 |
6.111 |
<r2> (average value of r
2) Å
2
<r2> |
117.987 |
(<r2>)1/2 |
10.862 |