Vibrational Frequencies calculated at PBEPBEultrafine/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' |
3349 |
3294 |
0.36 |
210.76 |
0.32 |
0.49 |
2 |
A' |
2989 |
2940 |
36.85 |
119.07 |
0.44 |
0.61 |
3 |
A' |
2613 |
2570 |
2.02 |
105.88 |
0.33 |
0.50 |
4 |
A' |
1623 |
1597 |
154.65 |
11.60 |
0.22 |
0.36 |
5 |
A' |
1353 |
1331 |
19.97 |
6.35 |
0.21 |
0.34 |
6 |
A' |
1177 |
1158 |
31.91 |
16.67 |
0.69 |
0.81 |
7 |
A' |
906 |
891 |
49.62 |
6.79 |
0.56 |
0.72 |
8 |
A' |
691 |
679 |
71.48 |
7.05 |
0.30 |
0.47 |
9 |
A' |
417 |
410 |
14.77 |
3.38 |
0.46 |
0.63 |
10 |
A" |
1010 |
993 |
2.25 |
0.72 |
0.75 |
0.86 |
11 |
A" |
710 |
698 |
74.79 |
5.49 |
0.75 |
0.86 |
12 |
A" |
409 |
402 |
40.93 |
1.36 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8623.2 cm
-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 8480.9 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 PBEPBEultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.493 |
|
|
|
2 |
C |
-0.120 |
|
|
|
3 |
S |
-0.003 |
|
|
|
4 |
H |
0.300 |
|
|
|
5 |
H |
0.177 |
|
|
|
6 |
H |
0.139 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.558 |
1.144 |
0.000 |
1.273 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.685 |
-1.446 |
0.000 |
y |
-1.446 |
-19.460 |
0.000 |
z |
0.000 |
0.000 |
-27.380 |
|
Traceless |
| x | y | z |
x |
-4.265 |
-1.446 |
0.000 |
y |
-1.446 |
8.072 |
0.000 |
z |
0.000 |
0.000 |
-3.807 |
|
Polar |
3z2-r2 | -7.614 |
x2-y2 | -8.225 |
xy | -1.446 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.817 |
1.332 |
0.000 |
y |
1.332 |
6.675 |
0.000 |
z |
0.000 |
0.000 |
2.589 |
<r2> (average value of r
2) Å
2
<r2> |
68.095 |
(<r2>)1/2 |
8.252 |