Vibrational Frequencies calculated at SVWN/cc-pVTZ
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' |
3435 |
3402 |
46.72 |
|
|
|
2 |
A' |
3106 |
3076 |
0.89 |
|
|
|
3 |
A' |
2996 |
2967 |
0.45 |
|
|
|
4 |
A' |
1495 |
1480 |
46.18 |
|
|
|
5 |
A' |
1370 |
1356 |
7.38 |
|
|
|
6 |
A' |
1267 |
1255 |
37.12 |
|
|
|
7 |
A' |
1152 |
1141 |
142.90 |
|
|
|
8 |
A' |
939 |
930 |
47.86 |
|
|
|
9 |
A' |
864 |
856 |
99.64 |
|
|
|
10 |
A' |
727 |
720 |
15.64 |
|
|
|
11 |
A' |
619 |
613 |
212.67 |
|
|
|
12 |
A' |
487 |
482 |
46.56 |
|
|
|
13 |
A' |
460 |
455 |
7.27 |
|
|
|
14 |
A' |
284 |
282 |
4.59 |
|
|
|
15 |
A" |
3548 |
3513 |
61.85 |
|
|
|
16 |
A" |
3114 |
3084 |
0.36 |
|
|
|
17 |
A" |
1384 |
1370 |
74.14 |
|
|
|
18 |
A" |
1359 |
1346 |
149.51 |
|
|
|
19 |
A" |
1035 |
1025 |
0.66 |
|
|
|
20 |
A" |
917 |
908 |
1.90 |
|
|
|
21 |
A" |
384 |
380 |
0.81 |
|
|
|
22 |
A" |
325 |
322 |
2.97 |
|
|
|
23 |
A" |
216 |
214 |
6.25 |
|
|
|
24 |
A" |
193 |
191 |
25.37 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15838.2 cm
-1
Scaled (by 0.9903) Zero Point Vibrational Energy (zpe) 15684.5 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 SVWN/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.338 |
|
|
|
2 |
S |
0.698 |
|
|
|
3 |
N |
-0.333 |
|
|
|
4 |
O |
-0.395 |
|
|
|
5 |
O |
-0.395 |
|
|
|
6 |
H |
0.142 |
|
|
|
7 |
H |
0.136 |
|
|
|
8 |
H |
0.136 |
|
|
|
9 |
H |
0.175 |
|
|
|
10 |
H |
0.175 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.571 |
2.992 |
0.000 |
3.379 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.463 |
5.293 |
0.000 |
y |
5.293 |
-36.232 |
0.000 |
z |
0.000 |
0.000 |
-40.448 |
|
Traceless |
| x | y | z |
x |
5.877 |
5.293 |
0.000 |
y |
5.293 |
0.223 |
0.000 |
z |
0.000 |
0.000 |
-6.100 |
|
Polar |
3z2-r2 | -12.201 |
x2-y2 | 3.769 |
xy | 5.293 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.029 |
0.367 |
0.000 |
y |
0.367 |
6.684 |
0.000 |
z |
0.000 |
0.000 |
6.712 |
<r2> (average value of r
2) Å
2
<r2> |
119.308 |
(<r2>)1/2 |
10.923 |