Jump to
S1C2
Energy calculated at LSDA/STO-3G
| hartrees |
Energy at 0K | -1179.311877 |
Energy at 298.15K | -1179.314154 |
HF Energy | -1179.311877 |
Nuclear repulsion energy | 193.324647 |
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 LSDA/STO-3G
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 |
2869 |
2569 |
0.11 |
|
|
|
2 |
A |
956 |
856 |
0.27 |
|
|
|
3 |
A |
582 |
521 |
0.86 |
|
|
|
4 |
A |
315 |
282 |
20.11 |
|
|
|
5 |
A |
211 |
189 |
0.45 |
|
|
|
6 |
B |
2867 |
2568 |
62.43 |
|
|
|
7 |
B |
950 |
851 |
11.84 |
|
|
|
8 |
B |
562 |
504 |
26.03 |
|
|
|
9 |
B |
329 |
294 |
10.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4820.0 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 4316.3 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 LSDA/STO-3G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.868 |
S2 |
0.000 |
1.669 |
-0.401 |
S3 |
0.000 |
-1.669 |
-0.401 |
H4 |
-1.363 |
1.764 |
-0.531 |
H5 |
1.363 |
-1.764 |
-0.531 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0960 | 2.0960 | 2.6320 | 2.6320 |
S2 | 2.0960 | | 3.3374 | 1.3727 | 3.6959 | S3 | 2.0960 | 3.3374 | | 3.6959 | 1.3727 | H4 | 2.6320 | 1.3727 | 3.6959 | | 4.4589 | H5 | 2.6320 | 3.6959 | 1.3727 | 4.4589 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
96.484 |
|
S1 |
S3 |
H5 |
96.484 |
S2 |
S1 |
S3 |
105.524 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.008 |
|
|
|
2 |
S |
-0.007 |
|
|
|
3 |
S |
-0.007 |
|
|
|
4 |
H |
0.011 |
|
|
|
5 |
H |
0.011 |
|
|
|
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 |
-0.320 |
0.320 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.486 |
-3.198 |
0.000 |
y |
-3.198 |
-34.897 |
0.000 |
z |
0.000 |
0.000 |
-35.458 |
|
Traceless |
| x | y | z |
x |
2.691 |
-3.198 |
0.000 |
y |
-3.198 |
-0.925 |
0.000 |
z |
0.000 |
0.000 |
-1.766 |
|
Polar |
3z2-r2 | -3.532 |
x2-y2 | 2.411 |
xy | -3.198 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.609 |
-0.935 |
0.000 |
y |
-0.935 |
6.252 |
0.000 |
z |
0.000 |
0.000 |
2.184 |
<r2> (average value of r
2) Å
2
<r2> |
138.206 |
(<r2>)1/2 |
11.756 |
Jump to
S1C1
Energy calculated at LSDA/STO-3G
| hartrees |
Energy at 0K | -1179.311377 |
Energy at 298.15K | -1179.313647 |
HF Energy | -1179.311377 |
Nuclear repulsion energy | 193.357926 |
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 LSDA/STO-3G
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' |
2862 |
2563 |
70.85 |
|
|
|
2 |
A' |
962 |
862 |
12.60 |
|
|
|
3 |
A' |
582 |
521 |
0.85 |
|
|
|
4 |
A' |
323 |
289 |
15.25 |
|
|
|
5 |
A' |
211 |
189 |
0.75 |
|
|
|
6 |
A" |
2859 |
2560 |
1.51 |
|
|
|
7 |
A" |
951 |
851 |
3.60 |
|
|
|
8 |
A" |
563 |
504 |
26.02 |
|
|
|
9 |
A" |
312 |
280 |
6.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4812.1 cm
-1
Scaled (by 0.8955) Zero Point Vibrational Energy (zpe) 4309.2 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 LSDA/STO-3G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.055 |
0.867 |
0.000 |
S2 |
-0.055 |
-0.401 |
1.669 |
S3 |
-0.055 |
-0.401 |
-1.669 |
H4 |
1.310 |
-0.519 |
1.769 |
H5 |
1.310 |
-0.519 |
-1.769 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0958 | 2.0958 | 2.6290 | 2.6290 |
S2 | 2.0958 | | 3.3380 | 1.3736 | 3.7009 | S3 | 2.0958 | 3.3380 | | 3.7009 | 1.3736 | H4 | 2.6290 | 1.3736 | 3.7009 | | 3.5380 | H5 | 2.6290 | 3.7009 | 1.3736 | 3.5380 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
96.309 |
|
S1 |
S3 |
H5 |
96.309 |
S2 |
S1 |
S3 |
105.572 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/STO-3G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.007 |
|
|
|
2 |
S |
-0.003 |
|
|
|
3 |
S |
-0.003 |
|
|
|
4 |
H |
0.006 |
|
|
|
5 |
H |
0.006 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.680 |
-0.294 |
0.000 |
1.706 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-32.735 |
-0.966 |
0.000 |
y |
-0.966 |
-35.481 |
0.000 |
z |
0.000 |
0.000 |
-34.905 |
|
Traceless |
| x | y | z |
x |
2.458 |
-0.966 |
0.000 |
y |
-0.966 |
-1.661 |
0.000 |
z |
0.000 |
0.000 |
-0.797 |
|
Polar |
3z2-r2 | -1.594 |
x2-y2 | 2.746 |
xy | -0.966 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
2.530 |
-0.414 |
0.000 |
y |
-0.414 |
2.169 |
0.000 |
z |
0.000 |
0.000 |
6.267 |
<r2> (average value of r
2) Å
2
<r2> |
138.142 |
(<r2>)1/2 |
11.753 |