Vibrational Frequencies calculated at M06-2X/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' |
3297 |
3297 |
2.38 |
127.10 |
0.18 |
0.31 |
2 |
A' |
3256 |
3256 |
2.27 |
142.82 |
0.21 |
0.34 |
3 |
A' |
3254 |
3254 |
0.49 |
69.78 |
0.73 |
0.84 |
4 |
A' |
1567 |
1567 |
28.60 |
3.21 |
0.01 |
0.03 |
5 |
A' |
1473 |
1473 |
27.69 |
45.56 |
0.15 |
0.27 |
6 |
A' |
1368 |
1368 |
2.98 |
2.97 |
0.67 |
0.80 |
7 |
A' |
1256 |
1256 |
13.43 |
2.75 |
0.20 |
0.34 |
8 |
A' |
1157 |
1157 |
5.65 |
5.57 |
0.45 |
0.62 |
9 |
A' |
1070 |
1070 |
6.06 |
13.71 |
0.15 |
0.27 |
10 |
A' |
897 |
897 |
2.09 |
0.82 |
0.32 |
0.49 |
11 |
A' |
887 |
887 |
53.40 |
19.36 |
0.06 |
0.11 |
12 |
A' |
776 |
776 |
0.50 |
3.51 |
0.73 |
0.85 |
13 |
A' |
627 |
627 |
0.64 |
8.22 |
0.25 |
0.40 |
14 |
A" |
928 |
928 |
0.62 |
0.29 |
0.75 |
0.86 |
15 |
A" |
829 |
829 |
43.10 |
0.02 |
0.75 |
0.86 |
16 |
A" |
742 |
742 |
27.10 |
0.02 |
0.75 |
0.86 |
17 |
A" |
624 |
624 |
17.59 |
0.24 |
0.75 |
0.86 |
18 |
A" |
476 |
476 |
0.01 |
0.37 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12242.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 12242.3 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 M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.516 |
|
|
|
2 |
C |
0.061 |
|
|
|
3 |
C |
0.433 |
|
|
|
4 |
N |
-0.183 |
|
|
|
5 |
C |
0.522 |
|
|
|
6 |
H |
-0.399 |
|
|
|
7 |
H |
-0.544 |
|
|
|
8 |
H |
-0.407 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.004 |
1.247 |
0.000 |
1.601 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.982 |
-3.447 |
0.000 |
y |
-3.447 |
-37.865 |
0.000 |
z |
0.000 |
0.000 |
-38.801 |
|
Traceless |
| x | y | z |
x |
7.351 |
-3.447 |
0.000 |
y |
-3.447 |
-2.974 |
0.000 |
z |
0.000 |
0.000 |
-4.377 |
|
Polar |
3z2-r2 | -8.755 |
x2-y2 | 6.883 |
xy | -3.447 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.586 |
-0.074 |
0.000 |
y |
-0.074 |
10.268 |
0.000 |
z |
0.000 |
0.000 |
5.850 |
<r2> (average value of r
2) Å
2
<r2> |
106.460 |
(<r2>)1/2 |
10.318 |