Vibrational Frequencies calculated at wB97X-D/aug-cc-pVDZ
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' |
3746 |
3586 |
52.32 |
74.93 |
0.59 |
0.75 |
2 |
A' |
3599 |
3445 |
62.90 |
173.26 |
0.10 |
0.18 |
3 |
A' |
3130 |
2997 |
18.15 |
124.64 |
0.32 |
0.49 |
4 |
A' |
1648 |
1577 |
220.05 |
3.15 |
0.61 |
0.76 |
5 |
A' |
1469 |
1407 |
199.27 |
3.74 |
0.26 |
0.41 |
6 |
A' |
1325 |
1268 |
116.05 |
4.60 |
0.51 |
0.68 |
7 |
A' |
1147 |
1098 |
24.46 |
9.14 |
0.16 |
0.28 |
8 |
A' |
898 |
860 |
19.09 |
22.81 |
0.11 |
0.19 |
9 |
A' |
437 |
419 |
2.15 |
2.84 |
0.33 |
0.50 |
10 |
A" |
971 |
930 |
28.84 |
1.40 |
0.75 |
0.86 |
11 |
A" |
633 |
606 |
4.99 |
0.07 |
0.75 |
0.86 |
12 |
A" |
399 |
382 |
178.74 |
0.07 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 9700.6 cm
-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 9286.4 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.419 |
|
|
|
2 |
S |
-0.130 |
|
|
|
3 |
N |
0.096 |
|
|
|
4 |
H |
-0.327 |
|
|
|
5 |
H |
-0.033 |
|
|
|
6 |
H |
-0.024 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
3.275 |
3.239 |
0.000 |
4.606 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-22.739 |
1.220 |
0.000 |
y |
1.220 |
-22.652 |
0.000 |
z |
0.000 |
0.000 |
-27.736 |
|
Traceless |
| x | y | z |
x |
2.455 |
1.220 |
0.000 |
y |
1.220 |
2.586 |
0.000 |
z |
0.000 |
0.000 |
-5.041 |
|
Polar |
3z2-r2 | -10.082 |
x2-y2 | -0.087 |
xy | 1.220 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.005 |
1.853 |
0.000 |
y |
1.853 |
7.935 |
0.000 |
z |
0.000 |
0.000 |
4.857 |
<r2> (average value of r
2) Å
2
<r2> |
67.544 |
(<r2>)1/2 |
8.219 |