Vibrational Frequencies calculated at B3LYP/aug-cc-pVQZ
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 |
3139 |
3042 |
24.86 |
197.95 |
0.10 |
0.19 |
2 |
A1 |
1813 |
1756 |
425.82 |
21.37 |
0.27 |
0.42 |
3 |
A1 |
1380 |
1337 |
0.57 |
18.64 |
0.55 |
0.71 |
4 |
A1 |
859 |
833 |
14.64 |
39.48 |
0.13 |
0.23 |
5 |
B1 |
724 |
701 |
76.33 |
5.20 |
0.75 |
0.86 |
6 |
B1 |
423 |
410 |
7.78 |
0.27 |
0.75 |
0.86 |
7 |
B2 |
3217 |
3117 |
3.88 |
96.76 |
0.75 |
0.86 |
8 |
B2 |
934 |
905 |
0.32 |
0.16 |
0.75 |
0.86 |
9 |
B2 |
364 |
353 |
2.61 |
0.01 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6426.2 cm
-1
Scaled (by 0.9689) Zero Point Vibrational Energy (zpe) 6226.3 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/aug-cc-pVQZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.613 |
|
|
|
2 |
C |
-0.529 |
|
|
|
3 |
S |
0.384 |
|
|
|
4 |
H |
0.379 |
|
|
|
5 |
H |
0.379 |
|
|
|
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 |
-1.089 |
1.089 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.581 |
0.000 |
0.000 |
y |
0.000 |
-23.667 |
0.000 |
z |
0.000 |
0.000 |
-21.831 |
|
Traceless |
| x | y | z |
x |
-4.832 |
0.000 |
0.000 |
y |
0.000 |
1.038 |
0.000 |
z |
0.000 |
0.000 |
3.793 |
|
Polar |
3z2-r2 | 7.587 |
x2-y2 | -3.914 |
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 |
5.132 |
0.000 |
0.000 |
y |
0.000 |
5.039 |
0.000 |
z |
0.000 |
0.000 |
11.662 |
<r2> (average value of r
2) Å
2
<r2> |
66.866 |
(<r2>)1/2 |
8.177 |