Vibrational Frequencies calculated at B3LYPultrafine/6-311+G(3df,2p)
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' |
3138 |
3138 |
3.39 |
90.02 |
0.70 |
0.83 |
2 |
A' |
3130 |
3130 |
10.21 |
91.77 |
0.75 |
0.86 |
3 |
A' |
3035 |
3035 |
7.19 |
299.43 |
0.00 |
0.00 |
4 |
A' |
1479 |
1479 |
17.28 |
0.89 |
0.72 |
0.84 |
5 |
A' |
1457 |
1457 |
4.46 |
8.52 |
0.70 |
0.82 |
6 |
A' |
1338 |
1338 |
9.79 |
3.66 |
0.04 |
0.08 |
7 |
A' |
1109 |
1109 |
146.18 |
13.26 |
0.44 |
0.61 |
8 |
A' |
1024 |
1024 |
15.31 |
0.36 |
0.70 |
0.82 |
9 |
A' |
957 |
957 |
8.27 |
1.11 |
0.72 |
0.84 |
10 |
A' |
637 |
637 |
8.30 |
28.15 |
0.13 |
0.23 |
11 |
A' |
371 |
371 |
6.42 |
2.12 |
0.21 |
0.35 |
12 |
A' |
284 |
284 |
0.30 |
3.22 |
0.71 |
0.83 |
13 |
A' |
229 |
229 |
0.28 |
0.09 |
0.63 |
0.77 |
14 |
A" |
3138 |
3138 |
1.24 |
39.05 |
0.75 |
0.86 |
15 |
A" |
3125 |
3125 |
0.13 |
11.03 |
0.75 |
0.86 |
16 |
A" |
3032 |
3032 |
3.89 |
1.43 |
0.75 |
0.86 |
17 |
A" |
1461 |
1461 |
0.02 |
9.09 |
0.75 |
0.86 |
18 |
A" |
1444 |
1444 |
8.90 |
0.73 |
0.75 |
0.86 |
19 |
A" |
1318 |
1318 |
1.45 |
0.74 |
0.75 |
0.86 |
20 |
A" |
928 |
928 |
8.60 |
0.45 |
0.75 |
0.86 |
21 |
A" |
890 |
890 |
2.05 |
0.16 |
0.75 |
0.86 |
22 |
A" |
665 |
665 |
16.85 |
14.83 |
0.75 |
0.86 |
23 |
A" |
320 |
320 |
7.99 |
4.07 |
0.75 |
0.86 |
24 |
A" |
187 |
187 |
0.00 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17347.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17347.1 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 B3LYPultrafine/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.149 |
|
|
|
2 |
O |
-0.463 |
|
|
|
3 |
C |
-0.393 |
|
|
|
4 |
C |
-0.393 |
|
|
|
5 |
H |
0.183 |
|
|
|
6 |
H |
0.183 |
|
|
|
7 |
H |
0.177 |
|
|
|
8 |
H |
0.177 |
|
|
|
9 |
H |
0.190 |
|
|
|
10 |
H |
0.190 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.481 |
-3.179 |
0.000 |
4.033 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.836 |
2.166 |
0.000 |
y |
2.166 |
-34.457 |
0.000 |
z |
0.000 |
0.000 |
-28.832 |
|
Traceless |
| x | y | z |
x |
-4.192 |
2.166 |
0.000 |
y |
2.166 |
-2.123 |
0.000 |
z |
0.000 |
0.000 |
6.315 |
|
Polar |
3z2-r2 | 12.630 |
x2-y2 | -1.379 |
xy | 2.166 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.187 |
-0.691 |
0.000 |
y |
-0.691 |
7.908 |
0.000 |
z |
0.000 |
0.000 |
8.644 |
<r2> (average value of r
2) Å
2
<r2> |
102.160 |
(<r2>)1/2 |
10.107 |