Vibrational Frequencies calculated at B1B95/6-31G*
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 |
3780 |
3589 |
85.18 |
|
|
|
2 |
A |
3622 |
3438 |
21.62 |
|
|
|
3 |
A |
3614 |
3431 |
80.87 |
|
|
|
4 |
A |
3597 |
3415 |
3.99 |
|
|
|
5 |
A |
3506 |
3329 |
2.83 |
|
|
|
6 |
A |
1731 |
1643 |
46.22 |
|
|
|
7 |
A |
1645 |
1562 |
263.52 |
|
|
|
8 |
A |
1559 |
1480 |
211.99 |
|
|
|
9 |
A |
1488 |
1413 |
20.07 |
|
|
|
10 |
A |
1334 |
1267 |
0.77 |
|
|
|
11 |
A |
1319 |
1252 |
194.86 |
|
|
|
12 |
A |
1214 |
1152 |
25.80 |
|
|
|
13 |
A |
1048 |
994 |
32.81 |
|
|
|
14 |
A |
937 |
889 |
108.39 |
|
|
|
15 |
A |
844 |
801 |
49.86 |
|
|
|
16 |
A |
686 |
651 |
0.46 |
|
|
|
17 |
A |
616 |
585 |
0.86 |
|
|
|
18 |
A |
525 |
499 |
1.99 |
|
|
|
19 |
A |
503 |
478 |
30.45 |
|
|
|
20 |
A |
399 |
379 |
189.03 |
|
|
|
21 |
A |
390 |
371 |
102.92 |
|
|
|
22 |
A |
303 |
288 |
15.54 |
|
|
|
23 |
A |
161 |
153 |
73.23 |
|
|
|
24 |
A |
45 |
42 |
16.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 17433.0 cm
-1
Scaled (by 0.9493) Zero Point Vibrational Energy (zpe) 16549.2 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 B1B95/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.364 |
|
|
|
2 |
N |
-0.493 |
|
|
|
3 |
S |
-0.329 |
|
|
|
4 |
C |
0.368 |
|
|
|
5 |
H |
0.376 |
|
|
|
6 |
H |
0.378 |
|
|
|
7 |
N |
-0.749 |
|
|
|
8 |
H |
0.345 |
|
|
|
9 |
H |
0.347 |
|
|
|
10 |
N |
-0.607 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-6.030 |
0.433 |
0.076 |
6.046 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.029 |
5.279 |
-0.171 |
y |
5.279 |
-30.065 |
-0.304 |
z |
-0.171 |
-0.304 |
-38.178 |
|
Traceless |
| x | y | z |
x |
-1.907 |
5.279 |
-0.171 |
y |
5.279 |
7.038 |
-0.304 |
z |
-0.171 |
-0.304 |
-5.131 |
|
Polar |
3z2-r2 | -10.262 |
x2-y2 | -5.964 |
xy | 5.279 |
xz | -0.171 |
yz | -0.304 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
10.770 |
-0.640 |
0.019 |
y |
-0.640 |
6.832 |
-0.000 |
z |
0.019 |
-0.000 |
3.864 |
<r2> (average value of r
2) Å
2
<r2> |
159.813 |
(<r2>)1/2 |
12.642 |