Vibrational Frequencies calculated at TPSSh/6-31G(2df,p)
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' |
3495 |
3373 |
27.30 |
|
|
|
2 |
A' |
3172 |
3061 |
1.35 |
|
|
|
3 |
A' |
3066 |
2959 |
0.89 |
|
|
|
4 |
A' |
1588 |
1533 |
29.14 |
|
|
|
5 |
A' |
1466 |
1415 |
3.63 |
|
|
|
6 |
A' |
1349 |
1302 |
9.31 |
|
|
|
7 |
A' |
1159 |
1119 |
149.76 |
|
|
|
8 |
A' |
976 |
942 |
27.19 |
|
|
|
9 |
A' |
883 |
852 |
90.94 |
|
|
|
10 |
A' |
714 |
689 |
17.47 |
|
|
|
11 |
A' |
666 |
642 |
217.40 |
|
|
|
12 |
A' |
489 |
472 |
38.79 |
|
|
|
13 |
A' |
467 |
450 |
8.41 |
|
|
|
14 |
A' |
284 |
274 |
4.22 |
|
|
|
15 |
A" |
3604 |
3478 |
36.85 |
|
|
|
16 |
A" |
3180 |
3069 |
1.99 |
|
|
|
17 |
A" |
1468 |
1416 |
0.00 |
|
|
|
18 |
A" |
1388 |
1340 |
203.46 |
|
|
|
19 |
A" |
1084 |
1046 |
1.82 |
|
|
|
20 |
A" |
960 |
927 |
1.26 |
|
|
|
21 |
A" |
386 |
372 |
0.54 |
|
|
|
22 |
A" |
318 |
306 |
2.51 |
|
|
|
23 |
A" |
211 |
203 |
2.62 |
|
|
|
24 |
A" |
174 |
168 |
31.26 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16273.1 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 15703.5 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 TPSSh/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.504 |
|
|
|
2 |
S |
0.549 |
|
|
|
3 |
N |
-0.559 |
|
|
|
4 |
O |
-0.312 |
|
|
|
5 |
O |
-0.312 |
|
|
|
6 |
H |
0.189 |
|
|
|
7 |
H |
0.183 |
|
|
|
8 |
H |
0.183 |
|
|
|
9 |
H |
0.292 |
|
|
|
10 |
H |
0.292 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.409 |
2.770 |
0.000 |
3.108 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.342 |
0.380 |
0.000 |
y |
0.380 |
6.114 |
0.000 |
z |
0.000 |
0.000 |
6.075 |
<r2> (average value of r
2) Å
2
<r2> |
119.674 |
(<r2>)1/2 |
10.940 |