Vibrational Frequencies calculated at BLYP/aug-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 |
?a |
861 |
859 |
40.27 |
|
|
|
2 |
?a |
860 |
859 |
3.39 |
|
|
|
3 |
A' |
3159 |
3153 |
8.29 |
|
|
|
4 |
A' |
3097 |
3091 |
1.75 |
|
|
|
5 |
A' |
3069 |
3063 |
2.78 |
|
|
|
6 |
A' |
2564 |
2559 |
3.12 |
|
|
|
7 |
A' |
1586 |
1583 |
58.34 |
|
|
|
8 |
A' |
1377 |
1374 |
10.56 |
|
|
|
9 |
A' |
1265 |
1262 |
1.15 |
|
|
|
10 |
A' |
1044 |
1042 |
20.91 |
|
|
|
11 |
A' |
657 |
656 |
21.50 |
|
|
|
12 |
A' |
368 |
367 |
3.17 |
|
|
|
13 |
A" |
942 |
941 |
21.25 |
|
|
|
14 |
A" |
585 |
584 |
16.71 |
|
|
|
15 |
A" |
279 |
279 |
9.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10856.8 cm
-1
Scaled (by 0.9981) Zero Point Vibrational Energy (zpe) 10836.2 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/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
0.805 |
|
|
|
2 |
C |
0.973 |
|
|
|
3 |
S |
0.184 |
|
|
|
4 |
H |
-0.648 |
|
|
|
5 |
H |
-0.535 |
|
|
|
6 |
H |
-0.734 |
|
|
|
7 |
H |
-0.045 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.705 |
0.254 |
0.000 |
0.749 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.754 |
-1.976 |
0.000 |
y |
-1.976 |
-24.158 |
0.000 |
z |
0.000 |
0.000 |
-30.044 |
|
Traceless |
| x | y | z |
x |
1.347 |
-1.976 |
0.000 |
y |
-1.976 |
3.741 |
0.000 |
z |
0.000 |
0.000 |
-5.088 |
|
Polar |
3z2-r2 | -10.176 |
x2-y2 | -1.596 |
xy | -1.976 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
8.563 |
1.832 |
-0.000 |
y |
1.832 |
8.698 |
-0.001 |
z |
-0.000 |
-0.001 |
5.653 |
<r2> (average value of r
2) Å
2
<r2> |
75.713 |
(<r2>)1/2 |
8.701 |