Vibrational Frequencies calculated at M06-2X/cc-pV(T+d)Z
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' |
3168 |
3168 |
3.48 |
|
|
|
2 |
A' |
3074 |
3074 |
19.60 |
|
|
|
3 |
A' |
2746 |
2746 |
2.12 |
|
|
|
4 |
A' |
1492 |
1492 |
7.09 |
|
|
|
5 |
A' |
1360 |
1360 |
5.98 |
|
|
|
6 |
A' |
1105 |
1105 |
11.75 |
|
|
|
7 |
A' |
809 |
809 |
0.46 |
|
|
|
8 |
A' |
737 |
737 |
1.54 |
|
|
|
9 |
A" |
3163 |
3163 |
4.05 |
|
|
|
10 |
A" |
1482 |
1482 |
4.47 |
|
|
|
11 |
A" |
972 |
972 |
5.16 |
|
|
|
12 |
A" |
168 |
168 |
12.74 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 10138.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 10138.0 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/cc-pV(T+d)Z
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
C |
-0.306 |
|
|
|
2 |
S |
-0.161 |
|
|
|
3 |
H |
0.099 |
|
|
|
4 |
H |
0.119 |
|
|
|
5 |
H |
0.124 |
|
|
|
6 |
H |
0.124 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.725 |
1.367 |
0.000 |
1.547 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.228 |
-1.229 |
0.000 |
y |
-1.229 |
-20.346 |
0.000 |
z |
0.000 |
0.000 |
-22.492 |
|
Traceless |
| x | y | z |
x |
2.191 |
-1.229 |
0.000 |
y |
-1.229 |
0.514 |
0.000 |
z |
0.000 |
0.000 |
-2.705 |
|
Polar |
3z2-r2 | -5.409 |
x2-y2 | 1.118 |
xy | -1.229 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.431 |
-0.203 |
0.000 |
y |
-0.203 |
5.764 |
0.000 |
z |
0.000 |
0.000 |
3.729 |
<r2> (average value of r
2) Å
2
<r2> |
40.275 |
(<r2>)1/2 |
6.346 |