Vibrational Frequencies calculated at PBEPBE/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' |
3373 |
3350 |
1.25 |
225.64 |
0.30 |
0.47 |
2 |
A' |
2962 |
2941 |
34.46 |
142.41 |
0.39 |
0.57 |
3 |
A' |
2594 |
2576 |
0.80 |
106.17 |
0.23 |
0.37 |
4 |
A' |
1605 |
1594 |
164.87 |
15.29 |
0.22 |
0.36 |
5 |
A' |
1326 |
1317 |
22.39 |
3.88 |
0.10 |
0.18 |
6 |
A' |
1156 |
1148 |
32.85 |
11.45 |
0.49 |
0.66 |
7 |
A' |
885 |
879 |
48.60 |
5.34 |
0.29 |
0.45 |
8 |
A' |
681 |
676 |
67.89 |
6.51 |
0.21 |
0.35 |
9 |
A' |
409 |
407 |
15.27 |
3.59 |
0.38 |
0.55 |
10 |
A" |
1009 |
1002 |
2.16 |
0.77 |
0.75 |
0.86 |
11 |
A" |
707 |
702 |
69.15 |
3.01 |
0.75 |
0.86 |
12 |
A" |
403 |
400 |
30.41 |
2.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8554.7 cm
-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 8495.6 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/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.235 |
|
|
|
2 |
C |
-0.025 |
|
|
|
3 |
S |
-0.059 |
|
|
|
4 |
H |
0.141 |
|
|
|
5 |
H |
0.071 |
|
|
|
6 |
H |
0.106 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.729 |
0.997 |
0.000 |
1.235 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.776 |
-1.341 |
0.000 |
y |
-1.341 |
-20.035 |
0.000 |
z |
0.000 |
0.000 |
-27.460 |
|
Traceless |
| x | y | z |
x |
-4.028 |
-1.341 |
0.000 |
y |
-1.341 |
7.583 |
0.000 |
z |
0.000 |
0.000 |
-3.555 |
|
Polar |
3z2-r2 | -7.109 |
x2-y2 | -7.741 |
xy | -1.341 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.517 |
1.328 |
0.000 |
y |
1.328 |
7.533 |
0.000 |
z |
0.000 |
0.000 |
3.502 |
<r2> (average value of r
2) Å
2
<r2> |
68.002 |
(<r2>)1/2 |
8.246 |