Jump to
S1C2
Energy calculated at TPSSh/cc-pVTZ
| hartrees |
Energy at 0K | -1195.893920 |
Energy at 298.15K | -1195.896249 |
HF Energy | -1195.893920 |
Nuclear repulsion energy | 194.703408 |
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 TPSSh/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 |
2635 |
2552 |
0.62 |
|
|
|
2 |
A |
859 |
831 |
0.08 |
|
|
|
3 |
A |
487 |
472 |
0.16 |
|
|
|
4 |
A |
320 |
309 |
20.36 |
|
|
|
5 |
A |
202 |
195 |
0.01 |
|
|
|
6 |
B |
2634 |
2550 |
3.23 |
|
|
|
7 |
B |
846 |
819 |
8.91 |
|
|
|
8 |
B |
466 |
451 |
30.81 |
|
|
|
9 |
B |
335 |
325 |
14.48 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4391.7 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 4252.4 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.
Geometric Data calculated at TPSSh/cc-pVTZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.826 |
S2 |
0.000 |
1.678 |
-0.384 |
S3 |
0.000 |
-1.678 |
-0.384 |
H4 |
-1.335 |
1.858 |
-0.463 |
H5 |
1.335 |
-1.858 |
-0.463 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0684 | 2.0684 | 2.6256 | 2.6256 |
S2 | 2.0684 | | 3.3559 | 1.3495 | 3.7801 | S3 | 2.0684 | 3.3559 | | 3.7801 | 1.3495 | H4 | 2.6256 | 1.3495 | 3.7801 | | 4.5753 | H5 | 2.6256 | 3.7801 | 1.3495 | 4.5753 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.180 |
|
S1 |
S3 |
H5 |
98.180 |
S2 |
S1 |
S3 |
108.436 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.042 |
|
|
|
2 |
S |
-0.077 |
|
|
|
3 |
S |
-0.077 |
|
|
|
4 |
H |
0.098 |
|
|
|
5 |
H |
0.098 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-0.560 |
0.560 |
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 |
6.493 |
-0.685 |
0.000 |
y |
-0.685 |
12.427 |
0.000 |
z |
0.000 |
0.000 |
7.029 |
<r2> (average value of r
2) Å
2
<r2> |
140.985 |
(<r2>)1/2 |
11.874 |
Jump to
S1C1
Energy calculated at TPSSh/cc-pVTZ
| hartrees |
Energy at 0K | -1195.893744 |
Energy at 298.15K | -1195.896052 |
HF Energy | -1195.893744 |
Nuclear repulsion energy | 194.753125 |
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 TPSSh/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' |
2627 |
2544 |
5.71 |
|
|
|
2 |
A' |
860 |
833 |
2.22 |
|
|
|
3 |
A' |
488 |
472 |
0.20 |
|
|
|
4 |
A' |
324 |
314 |
15.32 |
|
|
|
5 |
A' |
202 |
196 |
0.04 |
|
|
|
6 |
A" |
2629 |
2546 |
0.76 |
|
|
|
7 |
A" |
848 |
821 |
6.79 |
|
|
|
8 |
A" |
467 |
452 |
34.76 |
|
|
|
9 |
A" |
311 |
301 |
6.85 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4377.4 cm
-1
Scaled (by 0.9683) Zero Point Vibrational Energy (zpe) 4238.6 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 TPSSh/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.053 |
0.830 |
0.000 |
S2 |
-0.053 |
-0.384 |
1.679 |
S3 |
-0.053 |
-0.384 |
-1.679 |
H4 |
1.283 |
-0.498 |
1.833 |
H5 |
1.283 |
-0.498 |
-1.833 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0718 | 2.0718 | 2.6285 | 2.6285 |
S2 | 2.0718 | | 3.3576 | 1.3503 | 3.7592 | S3 | 2.0718 | 3.3576 | | 3.7592 | 1.3503 | H4 | 2.6285 | 1.3503 | 3.7592 | | 3.6658 | H5 | 2.6285 | 3.7592 | 1.3503 | 3.6658 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.153 |
|
S1 |
S3 |
H5 |
98.153 |
S2 |
S1 |
S3 |
108.254 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.042 |
|
|
|
2 |
S |
-0.071 |
|
|
|
3 |
S |
-0.071 |
|
|
|
4 |
H |
0.092 |
|
|
|
5 |
H |
0.092 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.686 |
-0.473 |
0.000 |
1.751 |
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 |
6.464 |
-0.287 |
0.000 |
y |
-0.287 |
6.997 |
0.000 |
z |
0.000 |
0.000 |
12.456 |
<r2> (average value of r
2) Å
2
<r2> |
140.923 |
(<r2>)1/2 |
11.871 |