Vibrational Frequencies calculated at B2PLYP/STO-3G
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' |
3537 |
3537 |
0.44 |
60.79 |
0.74 |
0.85 |
2 |
A' |
3533 |
3533 |
1.61 |
44.30 |
0.72 |
0.84 |
3 |
A' |
3331 |
3331 |
2.62 |
73.79 |
0.00 |
0.01 |
4 |
A' |
1691 |
1691 |
5.43 |
1.38 |
0.64 |
0.78 |
5 |
A' |
1680 |
1680 |
1.15 |
24.61 |
0.72 |
0.84 |
6 |
A' |
1477 |
1477 |
0.10 |
0.67 |
0.43 |
0.60 |
7 |
A' |
1025 |
1025 |
6.14 |
7.91 |
0.51 |
0.67 |
8 |
A' |
1016 |
1016 |
43.07 |
4.31 |
0.56 |
0.72 |
9 |
A' |
918 |
918 |
22.91 |
9.59 |
0.46 |
0.63 |
10 |
A' |
620 |
620 |
58.47 |
34.97 |
0.11 |
0.20 |
11 |
A' |
339 |
339 |
5.87 |
2.22 |
0.37 |
0.54 |
12 |
A' |
280 |
280 |
0.46 |
2.16 |
0.70 |
0.82 |
13 |
A' |
152 |
152 |
0.19 |
0.18 |
0.72 |
0.84 |
14 |
A" |
3535 |
3535 |
0.41 |
8.06 |
0.75 |
0.86 |
15 |
A" |
3533 |
3533 |
0.08 |
10.38 |
0.75 |
0.86 |
16 |
A" |
3330 |
3330 |
4.69 |
0.87 |
0.75 |
0.86 |
17 |
A" |
1686 |
1686 |
0.46 |
29.76 |
0.75 |
0.86 |
18 |
A" |
1675 |
1675 |
2.53 |
5.13 |
0.75 |
0.86 |
19 |
A" |
1454 |
1454 |
6.70 |
0.62 |
0.75 |
0.86 |
20 |
A" |
946 |
946 |
2.97 |
5.34 |
0.75 |
0.86 |
21 |
A" |
926 |
926 |
1.40 |
0.78 |
0.75 |
0.86 |
22 |
A" |
589 |
589 |
58.24 |
30.27 |
0.75 |
0.86 |
23 |
A" |
269 |
269 |
0.29 |
7.42 |
0.75 |
0.86 |
24 |
A" |
107 |
107 |
0.06 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 18823.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 18823.4 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/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.529 |
|
|
|
2 |
O |
-0.379 |
|
|
|
3 |
C |
-0.289 |
|
|
|
4 |
C |
-0.289 |
|
|
|
5 |
H |
0.068 |
|
|
|
6 |
H |
0.068 |
|
|
|
7 |
H |
0.071 |
|
|
|
8 |
H |
0.071 |
|
|
|
9 |
H |
0.074 |
|
|
|
10 |
H |
0.074 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.965 |
-1.549 |
0.000 |
2.502 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.692 |
2.122 |
-0.007 |
y |
2.122 |
-30.721 |
0.013 |
z |
-0.007 |
0.013 |
-28.130 |
|
Traceless |
| x | y | z |
x |
-2.267 |
2.122 |
-0.007 |
y |
2.122 |
-0.810 |
0.013 |
z |
-0.007 |
0.013 |
3.077 |
|
Polar |
3z2-r2 | 6.153 |
x2-y2 | -0.971 |
xy | 2.122 |
xz | -0.007 |
yz | 0.013 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.183 |
-1.301 |
0.001 |
y |
-1.301 |
4.005 |
0.000 |
z |
0.001 |
0.000 |
4.583 |
<r2> (average value of r
2) Å
2
<r2> |
109.485 |
(<r2>)1/2 |
10.464 |