Vibrational Frequencies calculated at M06-2X/aug-cc-pVTZ
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 |
3177 |
3037 |
36.77 |
188.75 |
0.10 |
0.18 |
2 |
A1 |
1849 |
1767 |
465.21 |
24.73 |
0.25 |
0.40 |
3 |
A1 |
1373 |
1312 |
0.13 |
16.40 |
0.59 |
0.74 |
4 |
A1 |
877 |
838 |
17.72 |
39.33 |
0.13 |
0.23 |
5 |
B1 |
746 |
713 |
77.40 |
4.93 |
0.75 |
0.86 |
6 |
B1 |
437 |
418 |
8.10 |
0.21 |
0.75 |
0.86 |
7 |
B2 |
3263 |
3118 |
6.90 |
87.32 |
0.75 |
0.86 |
8 |
B2 |
927 |
886 |
0.47 |
0.12 |
0.75 |
0.86 |
9 |
B2 |
364 |
348 |
2.63 |
0.04 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 6507.0 cm
-1
Scaled (by 0.9557) Zero Point Vibrational Energy (zpe) 6218.8 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 M06-2X/aug-cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.736 |
|
|
|
2 |
C |
0.448 |
|
|
|
3 |
S |
-0.273 |
|
|
|
4 |
H |
0.281 |
|
|
|
5 |
H |
0.281 |
|
|
|
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 |
-1.071 |
1.071 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-27.627 |
0.000 |
0.000 |
y |
0.000 |
-23.620 |
0.000 |
z |
0.000 |
0.000 |
-21.555 |
|
Traceless |
| x | y | z |
x |
-5.040 |
0.000 |
0.000 |
y |
0.000 |
0.971 |
0.000 |
z |
0.000 |
0.000 |
4.069 |
|
Polar |
3z2-r2 | 8.138 |
x2-y2 | -4.008 |
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 |
5.009 |
0.000 |
0.000 |
y |
0.000 |
4.941 |
0.000 |
z |
0.000 |
0.000 |
11.418 |
<r2> (average value of r
2) Å
2
<r2> |
66.595 |
(<r2>)1/2 |
8.161 |