Vibrational Frequencies calculated at B1B95/6-31+G**
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 |
226 |
216 |
5.22 |
5.93 |
0.49 |
0.66 |
2 |
A |
302 |
289 |
16.84 |
0.90 |
0.27 |
0.43 |
3 |
A |
649 |
621 |
3.61 |
14.20 |
0.19 |
0.32 |
4 |
A |
908 |
869 |
5.82 |
8.14 |
0.18 |
0.30 |
5 |
A |
1219 |
1166 |
0.95 |
18.01 |
0.63 |
0.77 |
6 |
A |
1454 |
1391 |
2.82 |
12.81 |
0.72 |
0.84 |
7 |
A |
2733 |
2615 |
1.19 |
136.92 |
0.12 |
0.22 |
8 |
A |
3120 |
2984 |
6.77 |
99.72 |
0.09 |
0.17 |
9 |
B |
251 |
240 |
49.05 |
0.11 |
0.75 |
0.86 |
10 |
B |
717 |
686 |
1.44 |
1.35 |
0.75 |
0.86 |
11 |
B |
772 |
738 |
33.50 |
8.64 |
0.75 |
0.86 |
12 |
B |
1016 |
972 |
31.10 |
3.66 |
0.75 |
0.86 |
13 |
B |
1279 |
1223 |
27.06 |
2.52 |
0.75 |
0.86 |
14 |
B |
2733 |
2614 |
3.59 |
79.08 |
0.75 |
0.86 |
15 |
B |
3183 |
3045 |
0.81 |
67.95 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10280.0 cm
-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 9833.9 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 B1B95/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.510 |
|
|
|
2 |
S |
-0.059 |
|
|
|
3 |
S |
-0.059 |
|
|
|
4 |
H |
0.228 |
|
|
|
5 |
H |
0.228 |
|
|
|
6 |
H |
0.086 |
|
|
|
7 |
H |
0.086 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.449 |
0.449 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.744 |
1.960 |
0.000 |
y |
1.960 |
-39.433 |
0.000 |
z |
0.000 |
0.000 |
-32.692 |
|
Traceless |
| x | y | z |
x |
4.318 |
1.960 |
0.000 |
y |
1.960 |
-7.215 |
0.000 |
z |
0.000 |
0.000 |
2.896 |
|
Polar |
3z2-r2 | 5.792 |
x2-y2 | 7.689 |
xy | 1.960 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.182 |
0.397 |
0.000 |
y |
0.397 |
9.144 |
0.000 |
z |
0.000 |
0.000 |
6.621 |
<r2> (average value of r
2) Å
2
<r2> |
115.550 |
(<r2>)1/2 |
10.749 |