Vibrational Frequencies calculated at B3LYP/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 |
232 |
223 |
6.34 |
11.81 |
0.59 |
0.75 |
2 |
A |
298 |
286 |
18.87 |
7.97 |
0.63 |
0.77 |
3 |
A |
627 |
602 |
3.58 |
15.41 |
0.19 |
0.33 |
4 |
A |
910 |
874 |
4.16 |
10.98 |
0.49 |
0.66 |
5 |
A |
1226 |
1178 |
1.68 |
22.74 |
0.68 |
0.81 |
6 |
A |
1483 |
1424 |
1.81 |
17.72 |
0.75 |
0.85 |
7 |
A |
2682 |
2576 |
5.96 |
120.55 |
0.17 |
0.29 |
8 |
A |
3102 |
2979 |
9.63 |
92.91 |
0.12 |
0.21 |
9 |
B |
256 |
246 |
45.13 |
1.19 |
0.75 |
0.86 |
10 |
B |
718 |
689 |
9.12 |
0.17 |
0.75 |
0.86 |
11 |
B |
735 |
706 |
29.67 |
11.56 |
0.75 |
0.86 |
12 |
B |
1022 |
981 |
28.76 |
7.94 |
0.75 |
0.86 |
13 |
B |
1289 |
1238 |
30.60 |
3.78 |
0.75 |
0.86 |
14 |
B |
2682 |
2575 |
16.50 |
99.57 |
0.75 |
0.86 |
15 |
B |
3160 |
3034 |
1.64 |
68.64 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10211.4 cm
-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 9806.0 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/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.544 |
|
|
|
2 |
S |
-0.055 |
|
|
|
3 |
S |
-0.055 |
|
|
|
4 |
H |
0.216 |
|
|
|
5 |
H |
0.216 |
|
|
|
6 |
H |
0.112 |
|
|
|
7 |
H |
0.112 |
|
|
|
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 |
0.436 |
0.436 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.638 |
2.021 |
0.000 |
y |
2.021 |
-39.163 |
0.000 |
z |
0.000 |
0.000 |
-32.386 |
|
Traceless |
| x | y | z |
x |
4.136 |
2.021 |
0.000 |
y |
2.021 |
-7.151 |
0.000 |
z |
0.000 |
0.000 |
3.015 |
|
Polar |
3z2-r2 | 6.029 |
x2-y2 | 7.525 |
xy | 2.021 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.282 |
0.139 |
0.000 |
y |
0.139 |
8.060 |
0.000 |
z |
0.000 |
0.000 |
5.396 |
<r2> (average value of r
2) Å
2
<r2> |
117.680 |
(<r2>)1/2 |
10.848 |