Jump to
S1C2
Energy calculated at HSEh1PBE/6-31G(2df,p)
| hartrees |
Energy at 0K | -1195.380885 |
Energy at 298.15K | -1195.383279 |
HF Energy | -1195.380885 |
Nuclear repulsion energy | 196.247402 |
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 HSEh1PBE/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 |
2679 |
2566 |
0.46 |
|
|
|
2 |
A |
883 |
846 |
0.28 |
|
|
|
3 |
A |
511 |
489 |
0.28 |
|
|
|
4 |
A |
321 |
307 |
23.51 |
|
|
|
5 |
A |
209 |
200 |
0.01 |
|
|
|
6 |
B |
2678 |
2565 |
1.01 |
|
|
|
7 |
B |
870 |
833 |
11.56 |
|
|
|
8 |
B |
498 |
477 |
27.67 |
|
|
|
9 |
B |
342 |
328 |
16.61 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4495.1 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 4305.0 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 HSEh1PBE/6-31G(2df,p)
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.827 |
S2 |
0.000 |
1.664 |
-0.379 |
S3 |
0.000 |
-1.664 |
-0.379 |
H4 |
-1.332 |
1.778 |
-0.560 |
H5 |
1.332 |
-1.778 |
-0.560 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0552 | 2.0552 | 2.6186 | 2.6186 |
S2 | 2.0552 | | 3.3289 | 1.3486 | 3.6952 | S3 | 2.0552 | 3.3289 | | 3.6952 | 1.3486 | H4 | 2.6186 | 1.3486 | 3.6952 | | 4.4422 | H5 | 2.6186 | 3.6952 | 1.3486 | 4.4422 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.449 |
|
S1 |
S3 |
H5 |
98.449 |
S2 |
S1 |
S3 |
108.165 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.027 |
|
|
|
2 |
S |
-0.183 |
|
|
|
3 |
S |
-0.183 |
|
|
|
4 |
H |
0.197 |
|
|
|
5 |
H |
0.197 |
|
|
|
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 |
-0.586 |
0.586 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.744 |
-3.943 |
0.000 |
y |
-3.943 |
-38.936 |
0.000 |
z |
0.000 |
0.000 |
-41.071 |
|
Traceless |
| x | y | z |
x |
3.259 |
-3.943 |
0.000 |
y |
-3.943 |
-0.029 |
0.000 |
z |
0.000 |
0.000 |
-3.231 |
|
Polar |
3z2-r2 | -6.461 |
x2-y2 | 2.192 |
xy | -3.943 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.155 |
-0.629 |
0.000 |
y |
-0.629 |
11.820 |
0.000 |
z |
0.000 |
0.000 |
6.779 |
<r2> (average value of r
2) Å
2
<r2> |
138.986 |
(<r2>)1/2 |
11.789 |
Jump to
S1C1
Energy calculated at HSEh1PBE/6-31G(2df,p)
| hartrees |
Energy at 0K | -1195.380724 |
Energy at 298.15K | -1195.383116 |
HF Energy | -1195.380724 |
Nuclear repulsion energy | 196.329694 |
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 HSEh1PBE/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' |
2670 |
2557 |
2.71 |
|
|
|
2 |
A' |
884 |
847 |
3.37 |
|
|
|
3 |
A' |
511 |
490 |
0.30 |
|
|
|
4 |
A' |
334 |
320 |
17.69 |
|
|
|
5 |
A' |
209 |
200 |
0.05 |
|
|
|
6 |
A" |
2672 |
2559 |
0.40 |
|
|
|
7 |
A" |
871 |
834 |
8.94 |
|
|
|
8 |
A" |
500 |
479 |
30.40 |
|
|
|
9 |
A" |
324 |
311 |
8.70 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4488.0 cm
-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 4298.2 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 HSEh1PBE/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.053 |
0.825 |
0.000 |
S2 |
-0.053 |
-0.381 |
1.663 |
S3 |
-0.053 |
-0.381 |
-1.663 |
H4 |
1.281 |
-0.500 |
1.821 |
H5 |
1.281 |
-0.500 |
-1.821 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0542 | 2.0542 | 2.6179 | 2.6179 |
S2 | 2.0542 | | 3.3259 | 1.3489 | 3.7328 | S3 | 2.0542 | 3.3259 | | 3.7328 | 1.3489 | H4 | 2.6179 | 1.3489 | 3.7328 | | 3.6423 | H5 | 2.6179 | 3.7328 | 1.3489 | 3.6423 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.447 |
|
S1 |
S3 |
H5 |
98.447 |
S2 |
S1 |
S3 |
108.098 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.026 |
|
|
|
2 |
S |
-0.178 |
|
|
|
3 |
S |
-0.178 |
|
|
|
4 |
H |
0.191 |
|
|
|
5 |
H |
0.191 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.826 |
-0.495 |
0.000 |
1.892 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-36.961 |
-1.394 |
0.000 |
y |
-1.394 |
-41.197 |
0.000 |
z |
0.000 |
0.000 |
-38.693 |
|
Traceless |
| x | y | z |
x |
2.984 |
-1.394 |
0.000 |
y |
-1.394 |
-3.370 |
0.000 |
z |
0.000 |
0.000 |
0.386 |
|
Polar |
3z2-r2 | 0.772 |
x2-y2 | 4.236 |
xy | -1.394 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
6.128 |
-0.259 |
0.000 |
y |
-0.259 |
6.748 |
0.000 |
z |
0.000 |
0.000 |
11.840 |
<r2> (average value of r
2) Å
2
<r2> |
138.906 |
(<r2>)1/2 |
11.786 |