Vibrational Frequencies calculated at LSDA/aug-cc-pVDZ
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' |
3401 |
3362 |
38.69 |
|
|
|
2 |
A' |
3130 |
3094 |
1.43 |
|
|
|
3 |
A' |
3003 |
2969 |
0.48 |
|
|
|
4 |
A' |
1474 |
1457 |
39.36 |
|
|
|
5 |
A' |
1339 |
1324 |
7.59 |
|
|
|
6 |
A' |
1232 |
1218 |
27.57 |
|
|
|
7 |
A' |
1083 |
1070 |
142.42 |
|
|
|
8 |
A' |
916 |
906 |
30.52 |
|
|
|
9 |
A' |
842 |
832 |
73.92 |
|
|
|
10 |
A' |
702 |
694 |
10.21 |
|
|
|
11 |
A' |
659 |
652 |
194.21 |
|
|
|
12 |
A' |
457 |
452 |
44.10 |
|
|
|
13 |
A' |
424 |
420 |
8.22 |
|
|
|
14 |
A' |
269 |
266 |
5.42 |
|
|
|
15 |
A" |
3517 |
3478 |
56.69 |
|
|
|
16 |
A" |
3135 |
3100 |
0.79 |
|
|
|
17 |
A" |
1342 |
1327 |
0.00 |
|
|
|
18 |
A" |
1281 |
1267 |
233.55 |
|
|
|
19 |
A" |
1028 |
1017 |
5.09 |
|
|
|
20 |
A" |
896 |
886 |
1.67 |
|
|
|
21 |
A" |
353 |
349 |
0.55 |
|
|
|
22 |
A" |
306 |
303 |
3.69 |
|
|
|
23 |
A" |
200 |
198 |
21.23 |
|
|
|
24 |
A" |
176 |
174 |
13.42 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15582.7 cm
-1
Scaled (by 0.9887) Zero Point Vibrational Energy (zpe) 15406.6 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.393 |
|
|
|
2 |
S |
1.424 |
|
|
|
3 |
N |
-0.240 |
|
|
|
4 |
O |
-0.697 |
|
|
|
5 |
O |
-0.697 |
|
|
|
6 |
H |
-0.054 |
|
|
|
7 |
H |
-0.096 |
|
|
|
8 |
H |
-0.096 |
|
|
|
9 |
H |
0.032 |
|
|
|
10 |
H |
0.032 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.803 |
2.915 |
0.000 |
3.427 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.742 |
5.376 |
0.000 |
y |
5.376 |
-37.557 |
0.000 |
z |
0.000 |
0.000 |
-41.658 |
|
Traceless |
| x | y | z |
x |
6.866 |
5.376 |
0.000 |
y |
5.376 |
-0.357 |
0.000 |
z |
0.000 |
0.000 |
-6.509 |
|
Polar |
3z2-r2 | -13.018 |
x2-y2 | 4.816 |
xy | 5.376 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.237 |
0.262 |
0.000 |
y |
0.262 |
7.849 |
0.000 |
z |
0.000 |
0.000 |
7.816 |
<r2> (average value of r
2) Å
2
<r2> |
122.937 |
(<r2>)1/2 |
11.088 |