Jump to
S1C2
Energy calculated at QCISD/3-21G*
| hartrees |
Energy at 0K | -1188.562436 |
Energy at 298.15K | -1188.564834 |
HF Energy | -1188.149662 |
Nuclear repulsion energy | 195.518478 |
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 QCISD/3-21G*
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 |
2682 |
2577 |
1.00 |
|
|
|
2 |
A |
939 |
903 |
0.62 |
|
|
|
3 |
A |
487 |
468 |
0.88 |
|
|
|
4 |
A |
318 |
305 |
29.76 |
|
|
|
5 |
A |
214 |
205 |
0.00 |
|
|
|
6 |
B |
2682 |
2577 |
17.16 |
|
|
|
7 |
B |
928 |
892 |
12.80 |
|
|
|
8 |
B |
486 |
467 |
15.72 |
|
|
|
9 |
B |
349 |
336 |
21.64 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4541.8 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 4365.1 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 QCISD/3-21G*
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.848 |
S2 |
0.000 |
1.660 |
-0.387 |
S3 |
0.000 |
-1.660 |
-0.387 |
H4 |
-1.328 |
1.755 |
-0.595 |
H5 |
1.328 |
-1.755 |
-0.595 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0687 | 2.0687 | 2.6316 | 2.6316 |
S2 | 2.0687 | | 3.3192 | 1.3475 | 3.6693 | S3 | 2.0687 | 3.3192 | | 3.6693 | 1.3475 | H4 | 2.6316 | 1.3475 | 3.6693 | | 4.4010 | H5 | 2.6316 | 3.6693 | 1.3475 | 4.4010 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.560 |
|
S1 |
S3 |
H5 |
98.560 |
S2 |
S1 |
S3 |
106.684 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/3-21G*
| hartrees |
Energy at 0K | -1188.561984 |
Energy at 298.15K | -1188.564392 |
HF Energy | -1188.149136 |
Nuclear repulsion energy | 195.531391 |
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 QCISD/3-21G*
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' |
2674 |
2570 |
23.05 |
|
|
|
2 |
A' |
943 |
906 |
7.73 |
|
|
|
3 |
A' |
487 |
469 |
0.81 |
|
|
|
4 |
A' |
347 |
334 |
22.11 |
|
|
|
5 |
A' |
215 |
207 |
0.20 |
|
|
|
6 |
A" |
2676 |
2572 |
1.58 |
|
|
|
7 |
A" |
933 |
896 |
8.57 |
|
|
|
8 |
A" |
487 |
468 |
18.19 |
|
|
|
9 |
A" |
323 |
310 |
11.77 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4542.7 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 4366.0 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.
Geometric Data calculated at QCISD/3-21G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.053 |
0.845 |
0.000 |
S2 |
-0.053 |
-0.389 |
1.659 |
S3 |
-0.053 |
-0.389 |
-1.659 |
H4 |
1.280 |
-0.529 |
1.805 |
H5 |
1.280 |
-0.529 |
-1.805 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0681 | 2.0681 | 2.6314 | 2.6314 |
S2 | 2.0681 | | 3.3185 | 1.3481 | 3.7148 | S3 | 2.0681 | 3.3185 | | 3.7148 | 1.3481 | H4 | 2.6314 | 1.3481 | 3.7148 | | 3.6108 | H5 | 2.6314 | 3.7148 | 1.3481 | 3.6108 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.556 |
|
S1 |
S3 |
H5 |
98.556 |
S2 |
S1 |
S3 |
106.702 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability