Vibrational Frequencies calculated at mPW1PW91/6-311G**
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' |
3286 |
3144 |
1.26 |
115.39 |
0.23 |
0.37 |
2 |
A' |
3245 |
3104 |
0.16 |
115.85 |
0.25 |
0.39 |
3 |
A' |
3240 |
3100 |
4.13 |
91.09 |
0.57 |
0.73 |
4 |
A' |
1554 |
1487 |
30.10 |
1.38 |
0.10 |
0.17 |
5 |
A' |
1465 |
1402 |
27.40 |
32.19 |
0.23 |
0.38 |
6 |
A' |
1372 |
1313 |
3.03 |
2.86 |
0.68 |
0.81 |
7 |
A' |
1269 |
1214 |
12.44 |
2.53 |
0.35 |
0.52 |
8 |
A' |
1168 |
1117 |
7.27 |
5.91 |
0.66 |
0.79 |
9 |
A' |
1080 |
1034 |
8.30 |
11.41 |
0.24 |
0.39 |
10 |
A' |
897 |
858 |
0.28 |
2.02 |
0.24 |
0.39 |
11 |
A' |
883 |
845 |
59.24 |
13.00 |
0.15 |
0.27 |
12 |
A' |
768 |
735 |
0.17 |
5.30 |
0.73 |
0.84 |
13 |
A' |
626 |
599 |
1.11 |
9.31 |
0.38 |
0.55 |
14 |
A" |
918 |
878 |
0.39 |
0.82 |
0.75 |
0.86 |
15 |
A" |
814 |
779 |
55.40 |
0.01 |
0.75 |
0.86 |
16 |
A" |
737 |
706 |
24.05 |
0.61 |
0.75 |
0.86 |
17 |
A" |
624 |
597 |
18.58 |
0.64 |
0.75 |
0.86 |
18 |
A" |
479 |
458 |
0.02 |
0.26 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 12212.3 cm
-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 11683.5 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 mPW1PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.260 |
|
|
|
2 |
C |
-0.109 |
|
|
|
3 |
C |
-0.376 |
|
|
|
4 |
N |
-0.284 |
|
|
|
5 |
C |
0.066 |
|
|
|
6 |
H |
0.157 |
|
|
|
7 |
H |
0.159 |
|
|
|
8 |
H |
0.129 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.950 |
1.151 |
0.000 |
1.493 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.759 |
-3.388 |
0.000 |
y |
-3.388 |
-37.378 |
0.000 |
z |
0.000 |
0.000 |
-38.233 |
|
Traceless |
| x | y | z |
x |
7.047 |
-3.388 |
0.000 |
y |
-3.388 |
-2.882 |
0.000 |
z |
0.000 |
0.000 |
-4.165 |
|
Polar |
3z2-r2 | -8.330 |
x2-y2 | 6.619 |
xy | -3.388 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.458 |
-0.077 |
0.000 |
y |
-0.077 |
9.248 |
0.000 |
z |
0.000 |
0.000 |
3.792 |
<r2> (average value of r
2) Å
2
<r2> |
105.623 |
(<r2>)1/2 |
10.277 |