Vibrational Frequencies calculated at PBEPBE/aug-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' |
3414 |
3391 |
26.74 |
|
|
|
2 |
A' |
3103 |
3083 |
0.13 |
|
|
|
3 |
A' |
3001 |
2981 |
0.15 |
|
|
|
4 |
A' |
1528 |
1518 |
29.38 |
|
|
|
5 |
A' |
1400 |
1391 |
5.52 |
|
|
|
6 |
A' |
1285 |
1276 |
12.68 |
|
|
|
7 |
A' |
1095 |
1088 |
151.19 |
|
|
|
8 |
A' |
944 |
938 |
20.81 |
|
|
|
9 |
A' |
841 |
836 |
81.55 |
|
|
|
10 |
A' |
685 |
681 |
39.74 |
|
|
|
11 |
A' |
642 |
638 |
178.86 |
|
|
|
12 |
A' |
469 |
466 |
33.27 |
|
|
|
13 |
A' |
444 |
441 |
6.64 |
|
|
|
14 |
A' |
278 |
277 |
4.53 |
|
|
|
15 |
A" |
3516 |
3493 |
40.57 |
|
|
|
16 |
A" |
3111 |
3090 |
0.17 |
|
|
|
17 |
A" |
1401 |
1392 |
0.90 |
|
|
|
18 |
A" |
1302 |
1294 |
232.25 |
|
|
|
19 |
A" |
1052 |
1045 |
5.58 |
|
|
|
20 |
A" |
929 |
923 |
1.04 |
|
|
|
21 |
A" |
373 |
371 |
0.17 |
|
|
|
22 |
A" |
314 |
312 |
2.63 |
|
|
|
23 |
A" |
209 |
208 |
4.32 |
|
|
|
24 |
A" |
178 |
176 |
29.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15757.0 cm
-1
Scaled (by 0.9935) Zero Point Vibrational Energy (zpe) 15654.6 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 PBEPBE/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.619 |
|
|
|
2 |
S |
1.851 |
|
|
|
3 |
N |
-0.371 |
|
|
|
4 |
O |
-0.814 |
|
|
|
5 |
O |
-0.814 |
|
|
|
6 |
H |
0.201 |
|
|
|
7 |
H |
0.201 |
|
|
|
8 |
H |
0.201 |
|
|
|
9 |
H |
0.082 |
|
|
|
10 |
H |
0.082 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.665 |
2.819 |
0.000 |
3.274 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.728 |
5.220 |
0.000 |
y |
5.220 |
-37.292 |
0.000 |
z |
0.000 |
0.000 |
-41.164 |
|
Traceless |
| x | y | z |
x |
6.499 |
5.220 |
0.000 |
y |
5.220 |
-0.346 |
0.000 |
z |
0.000 |
0.000 |
-6.153 |
|
Polar |
3z2-r2 | -12.307 |
x2-y2 | 4.563 |
xy | 5.220 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.264 |
0.276 |
0.000 |
y |
0.276 |
7.867 |
0.000 |
z |
0.000 |
0.000 |
7.679 |
<r2> (average value of r
2) Å
2
<r2> |
122.776 |
(<r2>)1/2 |
11.080 |