Vibrational Frequencies calculated at B2PLYP/6-31G**
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' |
3547 |
3547 |
35.95 |
|
|
|
2 |
A' |
3228 |
3228 |
0.27 |
|
|
|
3 |
A' |
3118 |
3118 |
0.15 |
|
|
|
4 |
A' |
1616 |
1616 |
42.11 |
|
|
|
5 |
A' |
1493 |
1493 |
6.03 |
|
|
|
6 |
A' |
1397 |
1397 |
10.79 |
|
|
|
7 |
A' |
1143 |
1143 |
174.81 |
|
|
|
8 |
A' |
1016 |
1016 |
22.51 |
|
|
|
9 |
A' |
901 |
901 |
113.96 |
|
|
|
10 |
A' |
735 |
735 |
25.40 |
|
|
|
11 |
A' |
690 |
690 |
236.70 |
|
|
|
12 |
A' |
492 |
492 |
39.66 |
|
|
|
13 |
A' |
470 |
470 |
19.41 |
|
|
|
14 |
A' |
293 |
293 |
4.75 |
|
|
|
15 |
A" |
3665 |
3665 |
45.37 |
|
|
|
16 |
A" |
3236 |
3236 |
0.53 |
|
|
|
17 |
A" |
1493 |
1493 |
2.00 |
|
|
|
18 |
A" |
1366 |
1366 |
218.33 |
|
|
|
19 |
A" |
1108 |
1108 |
3.64 |
|
|
|
20 |
A" |
1002 |
1002 |
1.01 |
|
|
|
21 |
A" |
395 |
395 |
0.01 |
|
|
|
22 |
A" |
325 |
325 |
3.42 |
|
|
|
23 |
A" |
232 |
232 |
0.62 |
|
|
|
24 |
A" |
168 |
168 |
45.38 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 16562.5 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16562.5 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 B2PLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.500 |
|
|
|
2 |
S |
1.196 |
|
|
|
3 |
N |
-0.731 |
|
|
|
4 |
O |
-0.538 |
|
|
|
5 |
O |
-0.538 |
|
|
|
6 |
H |
0.175 |
|
|
|
7 |
H |
0.167 |
|
|
|
8 |
H |
0.167 |
|
|
|
9 |
H |
0.302 |
|
|
|
10 |
H |
0.302 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.544 |
2.938 |
0.000 |
3.319 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.082 |
5.548 |
0.000 |
y |
5.548 |
-36.846 |
0.000 |
z |
0.000 |
0.000 |
-40.762 |
|
Traceless |
| x | y | z |
x |
6.721 |
5.548 |
0.000 |
y |
5.548 |
-0.424 |
0.000 |
z |
0.000 |
0.000 |
-6.298 |
|
Polar |
3z2-r2 | -12.595 |
x2-y2 | 4.763 |
xy | 5.548 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.774 |
0.345 |
0.000 |
y |
0.345 |
5.686 |
0.000 |
z |
0.000 |
0.000 |
5.884 |
<r2> (average value of r
2) Å
2
<r2> |
121.601 |
(<r2>)1/2 |
11.027 |