Vibrational Frequencies calculated at M06-2X/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' |
3193 |
3193 |
1.62 |
116.54 |
0.72 |
0.84 |
2 |
A' |
3189 |
3189 |
3.94 |
108.96 |
0.73 |
0.84 |
3 |
A' |
3068 |
3068 |
6.34 |
255.12 |
0.00 |
0.01 |
4 |
A' |
1452 |
1452 |
19.88 |
2.32 |
0.75 |
0.86 |
5 |
A' |
1426 |
1426 |
5.77 |
19.12 |
0.72 |
0.84 |
6 |
A' |
1307 |
1307 |
10.24 |
1.12 |
0.13 |
0.23 |
7 |
A' |
1075 |
1075 |
111.33 |
6.81 |
0.55 |
0.71 |
8 |
A' |
1014 |
1014 |
18.24 |
2.94 |
0.52 |
0.68 |
9 |
A' |
943 |
943 |
6.69 |
4.41 |
0.75 |
0.86 |
10 |
A' |
669 |
669 |
7.94 |
29.70 |
0.11 |
0.20 |
11 |
A' |
354 |
354 |
7.32 |
1.64 |
0.47 |
0.64 |
12 |
A' |
279 |
279 |
0.95 |
2.41 |
0.74 |
0.85 |
13 |
A' |
221 |
221 |
1.07 |
0.04 |
0.23 |
0.38 |
14 |
A" |
3193 |
3193 |
0.24 |
47.21 |
0.75 |
0.86 |
15 |
A" |
3186 |
3186 |
0.00 |
8.30 |
0.75 |
0.86 |
16 |
A" |
3068 |
3068 |
4.04 |
0.48 |
0.75 |
0.86 |
17 |
A" |
1433 |
1433 |
0.20 |
24.29 |
0.75 |
0.86 |
18 |
A" |
1411 |
1411 |
9.45 |
3.06 |
0.75 |
0.86 |
19 |
A" |
1280 |
1280 |
1.19 |
0.05 |
0.75 |
0.86 |
20 |
A" |
911 |
911 |
5.63 |
3.08 |
0.75 |
0.86 |
21 |
A" |
878 |
878 |
4.35 |
0.05 |
0.75 |
0.86 |
22 |
A" |
692 |
692 |
17.92 |
16.40 |
0.75 |
0.86 |
23 |
A" |
300 |
300 |
9.88 |
3.89 |
0.75 |
0.86 |
24 |
A" |
162 |
162 |
0.00 |
0.12 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 17351.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17351.4 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-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.516 |
|
|
|
2 |
O |
-0.579 |
|
|
|
3 |
C |
-0.208 |
|
|
|
4 |
C |
-0.208 |
|
|
|
5 |
H |
0.067 |
|
|
|
6 |
H |
0.067 |
|
|
|
7 |
H |
0.090 |
|
|
|
8 |
H |
0.090 |
|
|
|
9 |
H |
0.083 |
|
|
|
10 |
H |
0.083 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.782 |
-2.931 |
0.000 |
4.042 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-35.018 |
2.395 |
0.000 |
y |
2.395 |
-33.879 |
0.000 |
z |
0.000 |
0.000 |
-28.582 |
|
Traceless |
| x | y | z |
x |
-3.788 |
2.395 |
0.000 |
y |
2.395 |
-2.079 |
0.000 |
z |
0.000 |
0.000 |
5.867 |
|
Polar |
3z2-r2 | 11.734 |
x2-y2 | -1.139 |
xy | 2.395 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.747 |
-0.826 |
0.000 |
y |
-0.826 |
6.425 |
0.000 |
z |
0.000 |
0.000 |
7.430 |
<r2> (average value of r
2) Å
2
<r2> |
102.055 |
(<r2>)1/2 |
10.102 |