Vibrational Frequencies calculated at B97D3/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 |
3682 |
3631 |
65.70 |
|
|
|
2 |
A |
3510 |
3460 |
21.86 |
|
|
|
3 |
A |
3503 |
3454 |
28.51 |
|
|
|
4 |
A |
3480 |
3431 |
2.62 |
|
|
|
5 |
A |
3391 |
3343 |
5.35 |
|
|
|
6 |
A |
1657 |
1634 |
26.84 |
|
|
|
7 |
A |
1566 |
1544 |
209.41 |
|
|
|
8 |
A |
1467 |
1447 |
154.40 |
|
|
|
9 |
A |
1416 |
1396 |
22.54 |
|
|
|
10 |
A |
1284 |
1266 |
2.90 |
|
|
|
11 |
A |
1260 |
1243 |
176.88 |
|
|
|
12 |
A |
1132 |
1117 |
35.71 |
|
|
|
13 |
A |
982 |
968 |
33.03 |
|
|
|
14 |
A |
877 |
865 |
74.20 |
|
|
|
15 |
A |
804 |
792 |
44.55 |
|
|
|
16 |
A |
648 |
639 |
3.12 |
|
|
|
17 |
A |
594 |
586 |
1.66 |
|
|
|
18 |
A |
509 |
502 |
13.36 |
|
|
|
19 |
A |
489 |
482 |
27.85 |
|
|
|
20 |
A |
380 |
374 |
9.08 |
|
|
|
21 |
A |
351 |
347 |
139.16 |
|
|
|
22 |
A |
287 |
283 |
24.26 |
|
|
|
23 |
A |
100 |
99 |
7.42 |
|
|
|
24 |
A |
57 |
57 |
73.96 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16712.4 cm
-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 16478.4 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.151 |
|
|
|
2 |
N |
-0.077 |
|
|
|
3 |
S |
-0.413 |
|
|
|
4 |
C |
0.145 |
|
|
|
5 |
H |
0.140 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
N |
-0.160 |
|
|
|
8 |
H |
0.156 |
|
|
|
9 |
H |
0.162 |
|
|
|
10 |
N |
-0.265 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-5.560 |
0.543 |
0.257 |
5.592 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.582 |
4.883 |
-0.392 |
y |
4.883 |
-31.130 |
-0.446 |
z |
-0.392 |
-0.446 |
-38.353 |
|
Traceless |
| x | y | z |
x |
-1.841 |
4.883 |
-0.392 |
y |
4.883 |
6.338 |
-0.446 |
z |
-0.392 |
-0.446 |
-4.497 |
|
Polar |
3z2-r2 | -8.994 |
x2-y2 | -5.453 |
xy | 4.883 |
xz | -0.392 |
yz | -0.446 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
12.497 |
-0.517 |
0.034 |
y |
-0.517 |
8.568 |
-0.028 |
z |
0.034 |
-0.028 |
5.223 |
<r2> (average value of r
2) Å
2
<r2> |
161.823 |
(<r2>)1/2 |
12.721 |