Vibrational Frequencies calculated at B3LYP/6-31G
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 |
3639 |
3501 |
5.46 |
|
|
|
2 |
A |
3605 |
3468 |
69.36 |
|
|
|
3 |
A |
3592 |
3456 |
28.02 |
|
|
|
4 |
A |
3570 |
3434 |
1.59 |
|
|
|
5 |
A |
3517 |
3383 |
0.44 |
|
|
|
6 |
A |
3466 |
3335 |
1.26 |
|
|
|
7 |
A |
1754 |
1687 |
31.85 |
|
|
|
8 |
A |
1727 |
1662 |
25.94 |
|
|
|
9 |
A |
1555 |
1496 |
170.13 |
|
|
|
10 |
A |
1542 |
1484 |
113.48 |
|
|
|
11 |
A |
1397 |
1344 |
54.96 |
|
|
|
12 |
A |
1352 |
1301 |
1.49 |
|
|
|
13 |
A |
1288 |
1239 |
144.32 |
|
|
|
14 |
A |
1284 |
1235 |
0.01 |
|
|
|
15 |
A |
1222 |
1175 |
19.75 |
|
|
|
16 |
A |
1107 |
1065 |
38.03 |
|
|
|
17 |
A |
896 |
862 |
143.43 |
|
|
|
18 |
A |
769 |
740 |
141.58 |
|
|
|
19 |
A |
758 |
729 |
172.07 |
|
|
|
20 |
A |
673 |
648 |
142.90 |
|
|
|
21 |
A |
637 |
613 |
40.32 |
|
|
|
22 |
A |
626 |
602 |
110.68 |
|
|
|
23 |
A |
598 |
575 |
58.84 |
|
|
|
24 |
A |
469 |
452 |
0.07 |
|
|
|
25 |
A |
375 |
360 |
44.24 |
|
|
|
26 |
A |
277 |
267 |
11.49 |
|
|
|
27 |
A |
233 |
224 |
7.25 |
|
|
|
28 |
A |
216 |
208 |
23.13 |
|
|
|
29 |
A |
184 |
177 |
19.08 |
|
|
|
30 |
A |
146 |
140 |
5.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 21236.5 cm
-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 20429.5 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 B3LYP/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.251 |
|
|
|
2 |
S |
-0.166 |
|
|
|
3 |
N |
-0.516 |
|
|
|
4 |
N |
-0.491 |
|
|
|
5 |
N |
-0.510 |
|
|
|
6 |
N |
-0.543 |
|
|
|
7 |
H |
0.322 |
|
|
|
8 |
H |
0.322 |
|
|
|
9 |
H |
0.315 |
|
|
|
10 |
H |
0.315 |
|
|
|
11 |
H |
0.360 |
|
|
|
12 |
H |
0.340 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
5.217 |
1.329 |
0.001 |
5.384 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.554 |
-5.985 |
0.001 |
y |
-5.985 |
-49.118 |
-0.003 |
z |
0.001 |
-0.003 |
-42.359 |
|
Traceless |
| x | y | z |
x |
13.185 |
-5.985 |
0.001 |
y |
-5.985 |
-11.662 |
-0.003 |
z |
0.001 |
-0.003 |
-1.523 |
|
Polar |
3z2-r2 | -3.046 |
x2-y2 | 16.564 |
xy | -5.985 |
xz | 0.001 |
yz | -0.003 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.906 |
1.224 |
0.001 |
y |
1.224 |
8.664 |
0.000 |
z |
0.001 |
0.000 |
4.454 |
<r2> (average value of r
2) Å
2
<r2> |
222.736 |
(<r2>)1/2 |
14.924 |