Vibrational Frequencies calculated at B97D3/6-311G**
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 |
3682 |
3630 |
68.74 |
|
|
|
2 |
A |
3505 |
3455 |
22.92 |
|
|
|
3 |
A |
3500 |
3450 |
34.11 |
|
|
|
4 |
A |
3483 |
3433 |
2.07 |
|
|
|
5 |
A |
3392 |
3344 |
5.93 |
|
|
|
6 |
A |
1662 |
1639 |
31.30 |
|
|
|
7 |
A |
1571 |
1548 |
222.15 |
|
|
|
8 |
A |
1475 |
1454 |
161.12 |
|
|
|
9 |
A |
1421 |
1400 |
20.28 |
|
|
|
10 |
A |
1285 |
1266 |
2.57 |
|
|
|
11 |
A |
1265 |
1247 |
206.25 |
|
|
|
12 |
A |
1140 |
1123 |
33.67 |
|
|
|
13 |
A |
989 |
975 |
33.88 |
|
|
|
14 |
A |
879 |
866 |
79.32 |
|
|
|
15 |
A |
805 |
794 |
54.38 |
|
|
|
16 |
A |
654 |
645 |
3.03 |
|
|
|
17 |
A |
590 |
582 |
2.58 |
|
|
|
18 |
A |
508 |
501 |
9.89 |
|
|
|
19 |
A |
485 |
479 |
35.77 |
|
|
|
20 |
A |
385 |
380 |
48.18 |
|
|
|
21 |
A |
367 |
362 |
150.62 |
|
|
|
22 |
A |
290 |
286 |
24.60 |
|
|
|
23 |
A |
105 |
104 |
12.07 |
|
|
|
24 |
A |
67 |
66 |
81.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16752.2 cm
-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 16512.7 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 B97D3/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.255 |
|
|
|
2 |
N |
-0.303 |
|
|
|
3 |
S |
-0.289 |
|
|
|
4 |
C |
0.176 |
|
|
|
5 |
H |
0.227 |
|
|
|
6 |
H |
0.260 |
|
|
|
7 |
N |
-0.412 |
|
|
|
8 |
H |
0.229 |
|
|
|
9 |
H |
0.234 |
|
|
|
10 |
N |
-0.378 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-5.916 |
0.521 |
0.250 |
5.944 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.794 |
5.014 |
-0.435 |
y |
5.014 |
-31.174 |
-0.623 |
z |
-0.435 |
-0.623 |
-38.931 |
|
Traceless |
| x | y | z |
x |
-1.742 |
5.014 |
-0.435 |
y |
5.014 |
6.689 |
-0.623 |
z |
-0.435 |
-0.623 |
-4.947 |
|
Polar |
3z2-r2 | -9.893 |
x2-y2 | -5.621 |
xy | 5.014 |
xz | -0.435 |
yz | -0.623 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.227 |
-0.670 |
0.045 |
y |
-0.670 |
7.795 |
-0.023 |
z |
0.045 |
-0.023 |
4.205 |
<r2> (average value of r
2) Å
2
<r2> |
162.379 |
(<r2>)1/2 |
12.743 |