Vibrational Frequencies calculated at B3PW91/6-311G**
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 |
3154 |
3038 |
6.47 |
61.36 |
0.75 |
0.86 |
2 |
A |
3139 |
3024 |
5.80 |
95.84 |
0.73 |
0.85 |
3 |
A |
3048 |
2936 |
17.86 |
165.43 |
0.02 |
0.04 |
4 |
A |
2637 |
2540 |
7.72 |
162.70 |
0.28 |
0.44 |
5 |
A |
1467 |
1413 |
12.61 |
10.14 |
0.75 |
0.86 |
6 |
A |
1452 |
1398 |
10.29 |
12.00 |
0.75 |
0.86 |
7 |
A |
1356 |
1306 |
2.45 |
2.22 |
0.63 |
0.77 |
8 |
A |
985 |
948 |
10.36 |
3.15 |
0.58 |
0.73 |
9 |
A |
981 |
945 |
9.64 |
3.08 |
0.64 |
0.78 |
10 |
A |
872 |
840 |
8.17 |
21.80 |
0.57 |
0.73 |
11 |
A |
702 |
676 |
2.16 |
11.18 |
0.34 |
0.50 |
12 |
A |
491 |
473 |
0.97 |
16.07 |
0.30 |
0.46 |
13 |
A |
323 |
311 |
20.73 |
9.29 |
0.75 |
0.86 |
14 |
A |
238 |
229 |
0.39 |
4.08 |
0.61 |
0.76 |
15 |
A |
181 |
174 |
0.84 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 10512.9 cm
-1
Scaled (by 0.9631) Zero Point Vibrational Energy (zpe) 10125.0 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 B3PW91/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.500 |
|
|
|
2 |
S |
0.006 |
|
|
|
3 |
S |
-0.106 |
|
|
|
4 |
H |
0.098 |
|
|
|
5 |
H |
0.176 |
|
|
|
6 |
H |
0.163 |
|
|
|
7 |
H |
0.163 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.089 |
1.387 |
1.011 |
2.033 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-31.282 |
-0.384 |
1.986 |
y |
-0.384 |
-35.581 |
0.639 |
z |
1.986 |
0.639 |
-33.510 |
|
Traceless |
| x | y | z |
x |
3.264 |
-0.384 |
1.986 |
y |
-0.384 |
-3.185 |
0.639 |
z |
1.986 |
0.639 |
-0.079 |
|
Polar |
3z2-r2 | -0.158 |
x2-y2 | 4.299 |
xy | -0.384 |
xz | 1.986 |
yz | 0.639 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
9.275 |
0.416 |
0.101 |
y |
0.416 |
6.174 |
0.071 |
z |
0.101 |
0.071 |
5.157 |
<r2> (average value of r
2) Å
2
<r2> |
103.560 |
(<r2>)1/2 |
10.176 |