Vibrational Frequencies calculated at wB97X-D/CEP-121G
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' |
3452 |
3452 |
4.68 |
201.52 |
0.34 |
0.50 |
2 |
A' |
3084 |
3084 |
36.59 |
123.01 |
0.45 |
0.62 |
3 |
A' |
2583 |
2583 |
3.53 |
129.68 |
0.31 |
0.48 |
4 |
A' |
1633 |
1633 |
182.97 |
13.98 |
0.22 |
0.36 |
5 |
A' |
1376 |
1376 |
25.67 |
11.12 |
0.13 |
0.24 |
6 |
A' |
1163 |
1163 |
56.61 |
16.11 |
0.75 |
0.86 |
7 |
A' |
893 |
893 |
66.93 |
7.76 |
0.56 |
0.72 |
8 |
A' |
695 |
695 |
80.55 |
9.15 |
0.26 |
0.42 |
9 |
A' |
420 |
420 |
18.23 |
5.55 |
0.44 |
0.61 |
10 |
A" |
1077 |
1077 |
1.11 |
0.14 |
0.75 |
0.86 |
11 |
A" |
749 |
749 |
124.51 |
2.33 |
0.75 |
0.86 |
12 |
A" |
395 |
395 |
62.19 |
3.02 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 8759.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8759.2 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 wB97X-D/CEP-121G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.191 |
|
|
|
2 |
C |
-0.419 |
|
|
|
3 |
S |
0.085 |
|
|
|
4 |
H |
0.242 |
|
|
|
5 |
H |
0.190 |
|
|
|
6 |
H |
0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.389 |
1.766 |
0.000 |
1.809 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-28.197 |
-1.528 |
0.000 |
y |
-1.528 |
-18.055 |
0.000 |
z |
0.000 |
0.000 |
-27.189 |
|
Traceless |
| x | y | z |
x |
-5.575 |
-1.528 |
0.000 |
y |
-1.528 |
9.638 |
0.000 |
z |
0.000 |
0.000 |
-4.063 |
|
Polar |
3z2-r2 | -8.126 |
x2-y2 | -10.142 |
xy | -1.528 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.248 |
1.338 |
0.000 |
y |
1.338 |
6.733 |
0.000 |
z |
0.000 |
0.000 |
2.716 |
<r2> (average value of r
2) Å
2
<r2> |
50.873 |
(<r2>)1/2 |
7.133 |