Jump to
S1C2
Energy calculated at MP2/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -1194.362188 |
Energy at 298.15K | -1194.364813 |
HF Energy | -1193.820955 |
Nuclear repulsion energy | 197.077010 |
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 MP2/aug-cc-pV(T+d)Z
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 |
2725 |
2725 |
0.14 |
|
|
|
2 |
A |
897 |
897 |
0.05 |
|
|
|
3 |
A |
511 |
511 |
0.25 |
|
|
|
4 |
A |
315 |
315 |
17.51 |
|
|
|
5 |
A |
211 |
211 |
0.01 |
|
|
|
6 |
B |
2724 |
2724 |
0.42 |
|
|
|
7 |
B |
883 |
883 |
10.83 |
|
|
|
8 |
B |
509 |
509 |
20.88 |
|
|
|
9 |
B |
339 |
339 |
13.31 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4557.4 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4557.4 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 MP2/aug-cc-pV(T+d)Z
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.838 |
S2 |
0.000 |
1.648 |
-0.384 |
S3 |
0.000 |
-1.648 |
-0.384 |
H4 |
-1.324 |
1.746 |
-0.556 |
H5 |
1.324 |
-1.746 |
-0.556 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0518 | 2.0518 | 2.5971 | 2.5971 |
S2 | 2.0518 | | 3.2963 | 1.3387 | 3.6476 | S3 | 2.0518 | 3.2963 | | 3.6476 | 1.3387 | H4 | 2.5971 | 1.3387 | 3.6476 | | 4.3829 | H5 | 2.5971 | 3.6476 | 1.3387 | 4.3829 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.771 |
|
S1 |
S3 |
H5 |
97.771 |
S2 |
S1 |
S3 |
106.886 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -1194.362169 |
Energy at 298.15K | -1194.364816 |
HF Energy | -1193.820816 |
Nuclear repulsion energy | 197.172538 |
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 MP2/aug-cc-pV(T+d)Z
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' |
2720 |
2720 |
0.31 |
|
|
|
2 |
A' |
899 |
899 |
3.52 |
|
|
|
3 |
A' |
511 |
511 |
0.34 |
|
|
|
4 |
A' |
340 |
340 |
13.16 |
|
|
|
5 |
A' |
211 |
211 |
0.04 |
|
|
|
6 |
A" |
2724 |
2724 |
0.03 |
|
|
|
7 |
A" |
887 |
887 |
7.92 |
|
|
|
8 |
A" |
510 |
510 |
22.21 |
|
|
|
9 |
A" |
330 |
330 |
7.99 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4566.2 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4566.2 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 MP2/aug-cc-pV(T+d)Z
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.053 |
0.837 |
0.000 |
S2 |
-0.053 |
-0.387 |
1.646 |
S3 |
-0.053 |
-0.387 |
-1.646 |
H4 |
1.274 |
-0.508 |
1.780 |
H5 |
1.274 |
-0.508 |
-1.780 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.0510 | 2.0510 | 2.5953 | 2.5953 |
S2 | 2.0510 | | 3.2926 | 1.3390 | 3.6761 | S3 | 2.0510 | 3.2926 | | 3.6761 | 1.3390 | H4 | 2.5953 | 1.3390 | 3.6761 | | 3.5597 | H5 | 2.5953 | 3.6761 | 1.3390 | 3.5597 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
97.706 |
|
S1 |
S3 |
H5 |
97.706 |
S2 |
S1 |
S3 |
106.775 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability