Jump to
S1C2
Energy calculated at B3PW91/6-311G*
| hartrees |
Energy at 0K | -1195.688632 |
Energy at 298.15K | -1195.690971 |
HF Energy | -1195.688632 |
Nuclear repulsion energy | 193.253938 |
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 B3PW91/6-311G*
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 |
2608 |
2511 |
0.81 |
|
|
|
2 |
A |
886 |
853 |
0.80 |
|
|
|
3 |
A |
471 |
454 |
0.68 |
|
|
|
4 |
A |
329 |
317 |
34.01 |
|
|
|
5 |
A |
201 |
194 |
0.06 |
|
|
|
6 |
B |
2607 |
2510 |
15.21 |
|
|
|
7 |
B |
872 |
839 |
11.80 |
|
|
|
8 |
B |
451 |
435 |
37.39 |
|
|
|
9 |
B |
358 |
344 |
24.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4391.8 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 4228.0 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 B3PW91/6-311G*
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.835 |
S2 |
0.000 |
1.696 |
-0.381 |
S3 |
0.000 |
-1.696 |
-0.381 |
H4 |
-1.335 |
1.806 |
-0.583 |
H5 |
1.335 |
-1.806 |
-0.583 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0870 | 2.0870 | 2.6560 | 2.6560 |
S2 | 2.0870 | | 3.3927 | 1.3548 | 3.7538 | S3 | 2.0870 | 3.3927 | | 3.7538 | 1.3548 | H4 | 2.6560 | 1.3548 | 3.7538 | | 4.4923 | H5 | 2.6560 | 3.7538 | 1.3548 | 4.4923 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.782 |
|
S1 |
S3 |
H5 |
98.782 |
S2 |
S1 |
S3 |
108.741 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.044 |
|
|
|
2 |
S |
-0.153 |
|
|
|
3 |
S |
-0.153 |
|
|
|
4 |
H |
0.175 |
|
|
|
5 |
H |
0.175 |
|
|
|
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 |
-0.765 |
0.765 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.683 |
-4.669 |
0.000 |
y |
-4.669 |
-40.495 |
0.000 |
z |
0.000 |
0.000 |
-42.572 |
|
Traceless |
| x | y | z |
x |
3.850 |
-4.669 |
0.000 |
y |
-4.669 |
-0.367 |
0.000 |
z |
0.000 |
0.000 |
-3.483 |
|
Polar |
3z2-r2 | -6.966 |
x2-y2 | 2.812 |
xy | -4.669 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.741 |
-0.530 |
0.000 |
y |
-0.530 |
11.551 |
0.000 |
z |
0.000 |
0.000 |
6.311 |
<r2> (average value of r
2) Å
2
<r2> |
143.785 |
(<r2>)1/2 |
11.991 |
Jump to
S1C1
Energy calculated at B3PW91/6-311G*
| hartrees |
Energy at 0K | -1195.688081 |
Energy at 298.15K | -1195.690399 |
HF Energy | -1195.688081 |
Nuclear repulsion energy | 193.260527 |
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 B3PW91/6-311G*
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' |
2598 |
2501 |
20.28 |
|
|
|
2 |
A' |
888 |
855 |
4.49 |
|
|
|
3 |
A' |
471 |
454 |
0.68 |
|
|
|
4 |
A' |
348 |
335 |
25.93 |
|
|
|
5 |
A' |
202 |
194 |
0.24 |
|
|
|
6 |
A" |
2599 |
2502 |
2.12 |
|
|
|
7 |
A" |
876 |
843 |
8.23 |
|
|
|
8 |
A" |
452 |
435 |
43.56 |
|
|
|
9 |
A" |
317 |
306 |
10.54 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4375.7 cm
-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 4212.5 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 B3PW91/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.054 |
0.832 |
0.000 |
S2 |
-0.054 |
-0.384 |
1.696 |
S3 |
-0.054 |
-0.384 |
-1.696 |
H4 |
1.286 |
-0.517 |
1.854 |
H5 |
1.286 |
-0.517 |
-1.854 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0868 | 2.0868 | 2.6555 | 2.6555 |
S2 | 2.0868 | | 3.3910 | 1.3554 | 3.7961 | S3 | 2.0868 | 3.3910 | | 3.7961 | 1.3554 | H4 | 2.6555 | 1.3554 | 3.7961 | | 3.7078 | H5 | 2.6555 | 3.7961 | 1.3554 | 3.7078 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
98.743 |
|
S1 |
S3 |
H5 |
98.743 |
S2 |
S1 |
S3 |
108.685 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.047 |
|
|
|
2 |
S |
-0.144 |
|
|
|
3 |
S |
-0.144 |
|
|
|
4 |
H |
0.167 |
|
|
|
5 |
H |
0.167 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
2.213 |
-0.650 |
0.000 |
2.306 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.937 |
-1.588 |
0.000 |
y |
-1.588 |
-42.736 |
0.000 |
z |
0.000 |
0.000 |
-40.179 |
|
Traceless |
| x | y | z |
x |
3.520 |
-1.588 |
0.000 |
y |
-1.588 |
-3.678 |
0.000 |
z |
0.000 |
0.000 |
0.158 |
|
Polar |
3z2-r2 | 0.315 |
x2-y2 | 4.799 |
xy | -1.588 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
5.725 |
-0.274 |
0.000 |
y |
-0.274 |
6.284 |
0.000 |
z |
0.000 |
0.000 |
11.572 |
<r2> (average value of r
2) Å
2
<r2> |
143.813 |
(<r2>)1/2 |
11.992 |