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S1C2
Vibrational Frequencies calculated at B2PLYP/6-31G**
Geometric Data calculated at B2PLYP/6-31G**
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at B2PLYP/6-31G**
| hartrees |
Energy at 0K | -1195.286730 |
Energy at 298.15K | -1195.289099 |
HF Energy | -1195.161114 |
Nuclear repulsion energy | 193.753238 |
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 B2PLYP/6-31G**
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' |
2699 |
2699 |
21.16 |
|
|
|
2 |
A' |
902 |
902 |
7.63 |
|
|
|
3 |
A' |
486 |
486 |
0.86 |
|
|
|
4 |
A' |
346 |
346 |
22.05 |
|
|
|
5 |
A' |
206 |
206 |
0.21 |
|
|
|
6 |
A" |
2700 |
2700 |
0.78 |
|
|
|
7 |
A" |
893 |
893 |
10.33 |
|
|
|
8 |
A" |
479 |
479 |
31.12 |
|
|
|
9 |
A" |
324 |
324 |
10.92 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4518.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4518.0 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 B2PLYP/6-31G**
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.053 |
0.836 |
0.000 |
S2 |
-0.053 |
-0.386 |
1.688 |
S3 |
-0.053 |
-0.386 |
-1.688 |
H4 |
1.277 |
-0.520 |
1.842 |
H5 |
1.277 |
-0.520 |
-1.842 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0839 | 2.0839 | 2.6461 | 2.6461 |
S2 | 2.0839 | | 3.3762 | 1.3454 | 3.7750 | S3 | 2.0839 | 3.3762 | | 3.7750 | 1.3454 | H4 | 2.6461 | 1.3454 | 3.7750 | | 3.6848 | H5 | 2.6461 | 3.7750 | 1.3454 | 3.6848 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.709 |
|
S1 |
S3 |
H5 |
98.709 |
S2 |
S1 |
S3 |
108.203 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.045 |
|
|
|
2 |
S |
-0.058 |
|
|
|
3 |
S |
-0.058 |
|
|
|
4 |
H |
0.080 |
|
|
|
5 |
H |
0.080 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.113 |
-0.575 |
0.000 |
2.190 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.835 |
-1.605 |
0.000 |
y |
-1.605 |
-42.351 |
0.000 |
z |
0.000 |
0.000 |
-39.758 |
|
Traceless |
| x | y | z |
x |
3.220 |
-1.605 |
0.000 |
y |
-1.605 |
-3.554 |
0.000 |
z |
0.000 |
0.000 |
0.335 |
|
Polar |
3z2-r2 | 0.669 |
x2-y2 | 4.516 |
xy | -1.605 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.360 |
-0.329 |
0.000 |
y |
-0.329 |
5.828 |
0.000 |
z |
0.000 |
0.000 |
11.059 |
<r2> (average value of r
2) Å
2
<r2> |
142.835 |
(<r2>)1/2 |
11.951 |