Vibrational Frequencies calculated at B3LYP/Def2TZVPP
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' |
3529 |
3397 |
39.79 |
|
|
|
2 |
A' |
3160 |
3042 |
0.58 |
|
|
|
3 |
A' |
3066 |
2951 |
0.40 |
|
|
|
4 |
A' |
1587 |
1527 |
39.22 |
|
|
|
5 |
A' |
1459 |
1404 |
4.96 |
|
|
|
6 |
A' |
1357 |
1307 |
13.93 |
|
|
|
7 |
A' |
1170 |
1126 |
171.50 |
|
|
|
8 |
A' |
988 |
951 |
30.36 |
|
|
|
9 |
A' |
873 |
841 |
128.35 |
|
|
|
10 |
A' |
721 |
694 |
15.62 |
|
|
|
11 |
A' |
619 |
596 |
222.86 |
|
|
|
12 |
A' |
506 |
487 |
45.11 |
|
|
|
13 |
A' |
484 |
466 |
4.71 |
|
|
|
14 |
A' |
299 |
288 |
4.13 |
|
|
|
15 |
A" |
3635 |
3499 |
51.58 |
|
|
|
16 |
A" |
3169 |
3051 |
1.01 |
|
|
|
17 |
A" |
1461 |
1406 |
0.02 |
|
|
|
18 |
A" |
1386 |
1335 |
259.01 |
|
|
|
19 |
A" |
1087 |
1046 |
1.23 |
|
|
|
20 |
A" |
974 |
938 |
0.87 |
|
|
|
21 |
A" |
408 |
393 |
0.14 |
|
|
|
22 |
A" |
341 |
329 |
3.06 |
|
|
|
23 |
A" |
231 |
222 |
4.36 |
|
|
|
24 |
A" |
197 |
189 |
26.36 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16352.8 cm
-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 15741.2 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 B3LYP/Def2TZVPP
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.271 |
|
|
|
2 |
S |
0.796 |
|
|
|
3 |
N |
-0.333 |
|
|
|
4 |
O |
-0.455 |
|
|
|
5 |
O |
-0.455 |
|
|
|
6 |
H |
0.128 |
|
|
|
7 |
H |
0.123 |
|
|
|
8 |
H |
0.123 |
|
|
|
9 |
H |
0.172 |
|
|
|
10 |
H |
0.172 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.641 |
3.062 |
0.000 |
3.474 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.641 |
5.315 |
0.000 |
y |
5.315 |
-36.223 |
0.000 |
z |
0.000 |
0.000 |
-40.832 |
|
Traceless |
| x | y | z |
x |
5.886 |
5.315 |
0.000 |
y |
5.315 |
0.514 |
0.000 |
z |
0.000 |
0.000 |
-6.400 |
|
Polar |
3z2-r2 | -12.799 |
x2-y2 | 3.582 |
xy | 5.315 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.881 |
0.328 |
0.000 |
y |
0.328 |
6.602 |
0.000 |
z |
0.000 |
0.000 |
6.643 |
<r2> (average value of r
2) Å
2
<r2> |
119.613 |
(<r2>)1/2 |
10.937 |