Jump to
S1C2
Energy calculated at M06-2X/aug-cc-pVDZ
| hartrees |
Energy at 0K | -1195.725510 |
Energy at 298.15K | -1195.728006 |
HF Energy | -1195.725510 |
Nuclear repulsion energy | 194.575188 |
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 M06-2X/aug-cc-pVDZ
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 |
2678 |
2678 |
0.17 |
|
|
|
2 |
A |
894 |
894 |
0.02 |
|
|
|
3 |
A |
500 |
500 |
0.17 |
|
|
|
4 |
A |
371 |
371 |
18.72 |
|
|
|
5 |
A |
199 |
199 |
0.00 |
|
|
|
6 |
B |
2677 |
2677 |
0.10 |
|
|
|
7 |
B |
880 |
880 |
5.16 |
|
|
|
8 |
B |
485 |
485 |
23.10 |
|
|
|
9 |
B |
402 |
402 |
15.80 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4541.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4541.8 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 M06-2X/aug-cc-pVDZ
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.860 |
S2 |
0.000 |
1.662 |
-0.393 |
S3 |
0.000 |
-1.662 |
-0.393 |
H4 |
-1.339 |
1.735 |
-0.589 |
H5 |
1.339 |
-1.735 |
-0.589 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0819 | 2.0819 | 2.6275 | 2.6275 |
S2 | 2.0819 | | 3.3246 | 1.3552 | 3.6573 | S3 | 2.0819 | 3.3246 | | 3.6573 | 1.3552 | H4 | 2.6275 | 1.3552 | 3.6573 | | 4.3840 | H5 | 2.6275 | 3.6573 | 1.3552 | 4.3840 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.461 |
|
S1 |
S3 |
H5 |
97.461 |
S2 |
S1 |
S3 |
105.964 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.133 |
|
|
|
2 |
S |
-0.029 |
|
|
|
3 |
S |
-0.029 |
|
|
|
4 |
H |
0.096 |
|
|
|
5 |
H |
0.096 |
|
|
|
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 |
-0.581 |
0.581 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.611 |
-3.492 |
0.000 |
y |
-3.492 |
-39.653 |
0.000 |
z |
0.000 |
0.000 |
-41.490 |
|
Traceless |
| x | y | z |
x |
2.960 |
-3.492 |
0.000 |
y |
-3.492 |
-0.102 |
0.000 |
z |
0.000 |
0.000 |
-2.858 |
|
Polar |
3z2-r2 | -5.716 |
x2-y2 | 2.042 |
xy | -3.492 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.593 |
-0.680 |
0.000 |
y |
-0.680 |
13.383 |
0.000 |
z |
0.000 |
0.000 |
8.593 |
<r2> (average value of r
2) Å
2
<r2> |
140.240 |
(<r2>)1/2 |
11.842 |
Jump to
S1C1
Energy calculated at M06-2X/aug-cc-pVDZ
| hartrees |
Energy at 0K | -1195.725316 |
Energy at 298.15K | -1195.727702 |
HF Energy | -1195.725316 |
Nuclear repulsion energy | 194.529103 |
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 M06-2X/aug-cc-pVDZ
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' |
2638 |
2638 |
0.37 |
|
|
|
2 |
A' |
875 |
875 |
2.92 |
|
|
|
3 |
A' |
499 |
499 |
0.18 |
|
|
|
4 |
A' |
347 |
347 |
13.55 |
|
|
|
5 |
A' |
199 |
199 |
0.03 |
|
|
|
6 |
A" |
2640 |
2640 |
|
|
|
|
7 |
A" |
865 |
865 |
3.53 |
|
|
|
8 |
A" |
485 |
485 |
26.03 |
|
|
|
9 |
A" |
331 |
331 |
7.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4438.9 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4438.9 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 M06-2X/aug-cc-pVDZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.054 |
0.857 |
0.000 |
S2 |
-0.054 |
-0.398 |
1.661 |
S3 |
-0.054 |
-0.398 |
-1.661 |
H4 |
1.290 |
-0.477 |
1.819 |
H5 |
1.290 |
-0.477 |
-1.819 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0821 | 2.0821 | 2.6251 | 2.6251 |
S2 | 2.0821 | | 3.3227 | 1.3550 | 3.7312 | S3 | 2.0821 | 3.3227 | | 3.7312 | 1.3550 | H4 | 2.6251 | 1.3550 | 3.7312 | | 3.6373 | H5 | 2.6251 | 3.7312 | 1.3550 | 3.6373 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.327 |
|
S1 |
S3 |
H5 |
97.327 |
S2 |
S1 |
S3 |
105.865 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVDZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
S |
-0.135 |
|
|
|
2 |
S |
-0.022 |
|
|
|
3 |
S |
-0.022 |
|
|
|
4 |
H |
0.090 |
|
|
|
5 |
H |
0.090 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
1.666 |
-0.437 |
0.000 |
1.722 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-37.795 |
-1.172 |
0.000 |
y |
-1.172 |
-41.717 |
0.000 |
z |
0.000 |
0.000 |
-39.216 |
|
Traceless |
| x | y | z |
x |
2.672 |
-1.172 |
0.000 |
y |
-1.172 |
-3.212 |
0.000 |
z |
0.000 |
0.000 |
0.540 |
|
Polar |
3z2-r2 | 1.080 |
x2-y2 | 3.922 |
xy | -1.172 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
7.563 |
-0.265 |
0.000 |
y |
-0.265 |
8.532 |
0.000 |
z |
0.000 |
0.000 |
13.469 |
<r2> (average value of r
2) Å
2
<r2> |
140.398 |
(<r2>)1/2 |
11.849 |