Vibrational Frequencies calculated at PBEPBE/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' |
3415 |
3391 |
25.64 |
|
|
|
2 |
A' |
3104 |
3083 |
0.24 |
|
|
|
3 |
A' |
3001 |
2981 |
0.15 |
|
|
|
4 |
A' |
1531 |
1521 |
28.47 |
|
|
|
5 |
A' |
1401 |
1392 |
5.39 |
|
|
|
6 |
A' |
1285 |
1276 |
14.41 |
|
|
|
7 |
A' |
1107 |
1100 |
148.46 |
|
|
|
8 |
A' |
945 |
938 |
23.27 |
|
|
|
9 |
A' |
850 |
845 |
82.84 |
|
|
|
10 |
A' |
689 |
684 |
55.08 |
|
|
|
11 |
A' |
648 |
644 |
179.62 |
|
|
|
12 |
A' |
471 |
468 |
34.21 |
|
|
|
13 |
A' |
448 |
445 |
7.60 |
|
|
|
14 |
A' |
280 |
278 |
4.38 |
|
|
|
15 |
A" |
3519 |
3495 |
34.79 |
|
|
|
16 |
A" |
3112 |
3090 |
0.48 |
|
|
|
17 |
A" |
1403 |
1393 |
0.43 |
|
|
|
18 |
A" |
1321 |
1312 |
206.88 |
|
|
|
19 |
A" |
1057 |
1049 |
4.58 |
|
|
|
20 |
A" |
929 |
923 |
1.00 |
|
|
|
21 |
A" |
375 |
373 |
0.16 |
|
|
|
22 |
A" |
314 |
312 |
2.64 |
|
|
|
23 |
A" |
207 |
205 |
3.56 |
|
|
|
24 |
A" |
177 |
176 |
31.32 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15794.2 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 15685.2 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 PBEPBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.278 |
|
|
|
2 |
S |
0.742 |
|
|
|
3 |
N |
-0.306 |
|
|
|
4 |
O |
-0.411 |
|
|
|
5 |
O |
-0.411 |
|
|
|
6 |
H |
0.122 |
|
|
|
7 |
H |
0.117 |
|
|
|
8 |
H |
0.117 |
|
|
|
9 |
H |
0.155 |
|
|
|
10 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.511 |
2.772 |
0.000 |
3.157 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.340 |
5.144 |
0.000 |
y |
5.144 |
-36.790 |
0.000 |
z |
0.000 |
0.000 |
-40.471 |
|
Traceless |
| x | y | z |
x |
6.290 |
5.144 |
0.000 |
y |
5.144 |
-0.385 |
0.000 |
z |
0.000 |
0.000 |
-5.905 |
|
Polar |
3z2-r2 | -11.811 |
x2-y2 | 4.450 |
xy | 5.144 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.237 |
0.383 |
0.000 |
y |
0.383 |
6.857 |
0.000 |
z |
0.000 |
0.000 |
6.829 |
<r2> (average value of r
2) Å
2
<r2> |
122.330 |
(<r2>)1/2 |
11.060 |