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S1C2
Vibrational Frequencies calculated at M06-2X/cc-pVTZ
Geometric Data calculated at M06-2X/cc-pVTZ
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at M06-2X/cc-pVTZ
| hartrees |
Energy at 0K | -625.051664 |
Energy at 298.15K | -625.055605 |
HF Energy | -625.051664 |
Nuclear repulsion energy | 194.625928 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at M06-2X/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 |
A' |
3776 |
3607 |
141.14 |
|
|
|
2 |
A' |
1288 |
1230 |
187.41 |
|
|
|
3 |
A' |
1136 |
1085 |
7.45 |
|
|
|
4 |
A' |
835 |
798 |
153.62 |
|
|
|
5 |
A' |
507 |
484 |
23.29 |
|
|
|
6 |
A' |
441 |
421 |
124.49 |
|
|
|
7 |
A' |
350 |
334 |
34.38 |
|
|
|
8 |
A" |
3773 |
3603 |
51.41 |
|
|
|
9 |
A" |
1105 |
1055 |
64.73 |
|
|
|
10 |
A" |
823 |
786 |
347.87 |
|
|
|
11 |
A" |
463 |
442 |
63.69 |
|
|
|
12 |
A" |
176 |
168 |
24.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7336.0 cm
-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 7006.7 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.
Geometric Data calculated at M06-2X/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.298 |
0.342 |
0.000 |
O2 |
-1.035 |
0.936 |
0.000 |
O3 |
0.298 |
-0.698 |
1.243 |
O4 |
0.298 |
-0.698 |
-1.243 |
H5 |
-0.624 |
-0.902 |
1.467 |
H6 |
-0.624 |
-0.902 |
-1.467 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4594 | 1.6207 | 1.6207 | 2.1329 | 2.1329 |
O2 | 1.4594 | | 2.4480 | 2.4480 | 2.3876 | 2.3876 | O3 | 1.6207 | 2.4480 | | 2.4869 | 0.9703 | 2.8704 | O4 | 1.6207 | 2.4480 | 2.4869 | | 2.8704 | 0.9703 | H5 | 2.1329 | 2.3876 | 0.9703 | 2.8704 | | 2.9344 | H6 | 2.1329 | 2.3876 | 2.8704 | 0.9703 | 2.9344 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
108.176 |
|
S1 |
O4 |
H6 |
108.176 |
O2 |
S1 |
O3 |
105.145 |
|
O2 |
S1 |
O4 |
105.145 |
O3 |
S1 |
O4 |
100.208 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.765 |
|
|
|
2 |
O |
-0.505 |
|
|
|
3 |
O |
-0.379 |
|
|
|
4 |
O |
-0.379 |
|
|
|
5 |
H |
0.249 |
|
|
|
6 |
H |
0.249 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.655 |
-1.445 |
0.000 |
1.587 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-30.336 |
5.484 |
0.000 |
y |
5.484 |
-30.304 |
0.000 |
z |
0.000 |
0.000 |
-28.137 |
|
Traceless |
| x | y | z |
x |
-1.116 |
5.484 |
0.000 |
y |
5.484 |
-1.067 |
0.000 |
z |
0.000 |
0.000 |
2.183 |
|
Polar |
3z2-r2 | 4.365 |
x2-y2 | -0.032 |
xy | 5.484 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.207 |
-0.268 |
0.000 |
y |
-0.268 |
4.166 |
0.000 |
z |
0.000 |
0.000 |
4.635 |
<r2> (average value of r
2) Å
2
<r2> |
78.013 |
(<r2>)1/2 |
8.832 |