Vibrational Frequencies calculated at M06-2X/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' |
3156 |
3156 |
4.94 |
|
|
|
2 |
A' |
3105 |
3105 |
14.79 |
|
|
|
3 |
A' |
3040 |
3040 |
1.34 |
|
|
|
4 |
A' |
1490 |
1490 |
6.19 |
|
|
|
5 |
A' |
1402 |
1402 |
77.58 |
|
|
|
6 |
A' |
1387 |
1387 |
17.01 |
|
|
|
7 |
A' |
1190 |
1190 |
44.61 |
|
|
|
8 |
A' |
1094 |
1094 |
7.01 |
|
|
|
9 |
A' |
851 |
851 |
1.00 |
|
|
|
10 |
A' |
398 |
398 |
1.29 |
|
|
|
11 |
A" |
3103 |
3103 |
3.81 |
|
|
|
12 |
A" |
1472 |
1472 |
13.97 |
|
|
|
13 |
A" |
1047 |
1047 |
4.97 |
|
|
|
14 |
A" |
760 |
760 |
20.46 |
|
|
|
15 |
A" |
164 |
164 |
0.18 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 11828.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11828.8 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/6-311G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.295 |
|
|
|
2 |
C |
-0.368 |
|
|
|
3 |
S |
-0.010 |
|
|
|
4 |
H |
0.172 |
|
|
|
5 |
H |
0.172 |
|
|
|
6 |
H |
0.164 |
|
|
|
7 |
H |
0.164 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.719 |
1.867 |
0.000 |
2.538 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-26.964 |
-0.638 |
0.000 |
y |
-0.638 |
-25.608 |
0.000 |
z |
0.000 |
0.000 |
-26.371 |
|
Traceless |
| x | y | z |
x |
-0.974 |
-0.638 |
0.000 |
y |
-0.638 |
1.059 |
0.000 |
z |
0.000 |
0.000 |
-0.085 |
|
Polar |
3z2-r2 | -0.170 |
x2-y2 | -1.355 |
xy | -0.638 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.630 |
-2.163 |
0.000 |
y |
-2.163 |
6.854 |
0.000 |
z |
0.000 |
0.000 |
3.541 |
<r2> (average value of r
2) Å
2
<r2> |
74.011 |
(<r2>)1/2 |
8.603 |