Vibrational Frequencies calculated at BLYP/daug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
3067 |
3067 |
22.13 |
221.03 |
0.11 |
0.19 |
2 |
A1 |
1754 |
1754 |
366.75 |
13.86 |
0.26 |
0.41 |
3 |
A1 |
1322 |
1322 |
2.09 |
19.87 |
0.54 |
0.70 |
4 |
A1 |
823 |
823 |
11.23 |
41.51 |
0.13 |
0.24 |
5 |
B1 |
696 |
696 |
76.45 |
3.82 |
0.75 |
0.86 |
6 |
B1 |
380 |
380 |
6.61 |
0.31 |
0.75 |
0.86 |
7 |
B2 |
3152 |
3152 |
2.61 |
110.03 |
0.75 |
0.86 |
8 |
B2 |
888 |
888 |
0.29 |
0.14 |
0.75 |
0.86 |
9 |
B2 |
336 |
336 |
2.88 |
0.00 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6208.6 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 6208.6 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 BLYP/daug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
1.333 |
|
|
|
2 |
C |
0.483 |
|
|
|
3 |
S |
-0.357 |
|
|
|
4 |
H |
-0.730 |
|
|
|
5 |
H |
-0.730 |
|
|
|
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 |
-1.076 |
1.076 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.871 |
0.000 |
0.000 |
y |
0.000 |
-23.855 |
0.000 |
z |
0.000 |
0.000 |
-22.096 |
|
Traceless |
| x | y | z |
x |
-4.895 |
0.000 |
0.000 |
y |
0.000 |
1.129 |
0.000 |
z |
0.000 |
0.000 |
3.766 |
|
Polar |
3z2-r2 | 7.533 |
x2-y2 | -4.016 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.362 |
0.000 |
0.000 |
y |
0.000 |
5.238 |
0.000 |
z |
0.000 |
0.000 |
12.143 |
<r2> (average value of r
2) Å
2
<r2> |
68.857 |
(<r2>)1/2 |
8.298 |