Jump to
S1C2
Energy calculated at G4
| hartrees |
Energy at 0K | -624.862066 |
Energy at 298.15K | -624.856221 |
Nuclear repulsion energy | |
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 B3LYP/6-31G(2df,p)
Geometric Data calculated at B3LYP/6-31G(2df,p)
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at G4
| hartrees |
Energy at 0K | -624.862066 |
Energy at 298.15K | -624.866124 |
HF Energy | -625.055088 |
Nuclear repulsion energy | 193.262062 |
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 B3LYP/6-31G(2df,p)
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' |
3708 |
3578 |
87.04 |
|
|
|
2 |
A' |
1256 |
1212 |
149.06 |
|
|
|
3 |
A' |
1117 |
1078 |
6.99 |
|
|
|
4 |
A' |
764 |
738 |
127.60 |
|
|
|
5 |
A' |
479 |
462 |
11.17 |
|
|
|
6 |
A' |
429 |
414 |
121.91 |
|
|
|
7 |
A' |
326 |
315 |
24.34 |
|
|
|
8 |
A" |
3704 |
3575 |
30.90 |
|
|
|
9 |
A" |
1090 |
1052 |
54.65 |
|
|
|
10 |
A" |
764 |
737 |
310.77 |
|
|
|
11 |
A" |
447 |
431 |
50.32 |
|
|
|
12 |
A" |
172 |
166 |
17.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7127.8 cm
-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 6878.3 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 B3LYP/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.296 |
0.339 |
0.000 |
O2 |
-1.026 |
0.959 |
0.000 |
O3 |
0.296 |
-0.705 |
1.260 |
O4 |
0.296 |
-0.705 |
-1.260 |
H5 |
-0.630 |
-0.912 |
1.472 |
H6 |
-0.630 |
-0.912 |
-1.472 |
Atom - Atom Distances (Å)
|
S1 |
O2 |
O3 |
O4 |
H5 |
H6 |
S1 | | 1.4599 | 1.6365 | 1.6365 | 2.1422 | 2.1422 |
O2 | 1.4599 | | 2.4707 | 2.4707 | 2.4133 | 2.4133 | O3 | 1.6365 | 2.4707 | | 2.5208 | 0.9724 | 2.8926 | O4 | 1.6365 | 2.4707 | 2.5208 | | 2.8926 | 0.9724 | H5 | 2.1422 | 2.4133 | 0.9724 | 2.8926 | | 2.9441 | H6 | 2.1422 | 2.4133 | 2.8926 | 0.9724 | 2.9441 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
O3 |
H5 |
108.759 |
|
S1 |
O4 |
H6 |
108.759 |
O2 |
S1 |
O3 |
106.917 |
|
O2 |
S1 |
O4 |
106.917 |
O3 |
S1 |
O4 |
101.876 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
0.424 |
|
|
|
2 |
O |
-0.322 |
|
|
|
3 |
O |
-0.352 |
|
|
|
4 |
O |
-0.352 |
|
|
|
5 |
H |
0.301 |
|
|
|
6 |
H |
0.301 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-0.931 |
-1.477 |
0.000 |
1.746 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
0.000 |
0.000 |
0.000 |
y |
0.000 |
0.000 |
0.000 |
z |
0.000 |
0.000 |
0.000 |
<r2> (average value of r
2) Å
2
<r2> |
78.618 |
(<r2>)1/2 |
8.867 |