Vibrational Frequencies calculated at PBEPBE/3-21G
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 |
3584 |
3551 |
78.37 |
|
|
|
2 |
A |
3401 |
3370 |
17.23 |
|
|
|
3 |
A |
3373 |
3343 |
0.08 |
|
|
|
4 |
A |
3347 |
3316 |
62.77 |
|
|
|
5 |
A |
3269 |
3239 |
2.64 |
|
|
|
6 |
A |
1673 |
1658 |
19.17 |
|
|
|
7 |
A |
1560 |
1546 |
221.36 |
|
|
|
8 |
A |
1451 |
1437 |
167.81 |
|
|
|
9 |
A |
1438 |
1425 |
28.02 |
|
|
|
10 |
A |
1271 |
1260 |
130.29 |
|
|
|
11 |
A |
1255 |
1244 |
0.91 |
|
|
|
12 |
A |
1123 |
1112 |
37.23 |
|
|
|
13 |
A |
983 |
974 |
15.57 |
|
|
|
14 |
A |
807 |
800 |
15.20 |
|
|
|
15 |
A |
767 |
760 |
94.49 |
|
|
|
16 |
A |
729 |
722 |
139.24 |
|
|
|
17 |
A |
622 |
616 |
15.23 |
|
|
|
18 |
A |
557 |
552 |
350.47 |
|
|
|
19 |
A |
513 |
509 |
1.69 |
|
|
|
20 |
A |
488 |
484 |
1.50 |
|
|
|
21 |
A |
355 |
352 |
5.30 |
|
|
|
22 |
A |
339 |
336 |
15.68 |
|
|
|
23 |
A |
289 |
287 |
17.02 |
|
|
|
24 |
A |
137 |
136 |
18.43 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16666.3 cm
-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 16514.6 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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.336 |
|
|
|
2 |
N |
-0.515 |
|
|
|
3 |
S |
-0.081 |
|
|
|
4 |
C |
0.205 |
|
|
|
5 |
H |
0.329 |
|
|
|
6 |
H |
0.340 |
|
|
|
7 |
N |
-0.721 |
|
|
|
8 |
H |
0.310 |
|
|
|
9 |
H |
0.310 |
|
|
|
10 |
N |
-0.513 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
6.684 |
0.275 |
-0.001 |
6.690 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.103 |
-5.488 |
-0.001 |
y |
-5.488 |
-29.858 |
-0.001 |
z |
-0.001 |
-0.001 |
-38.478 |
|
Traceless |
| x | y | z |
x |
-1.935 |
-5.488 |
-0.001 |
y |
-5.488 |
7.433 |
-0.001 |
z |
-0.001 |
-0.001 |
-5.498 |
|
Polar |
3z2-r2 | -10.996 |
x2-y2 | -6.245 |
xy | -5.488 |
xz | -0.001 |
yz | -0.001 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.893 |
0.583 |
0.000 |
y |
0.583 |
6.246 |
-0.000 |
z |
0.000 |
-0.000 |
2.986 |
<r2> (average value of r
2) Å
2
<r2> |
165.417 |
(<r2>)1/2 |
12.861 |