Jump to
S1C2
Energy calculated at MP4/3-21G
| hartrees |
Energy at 0K | -1188.022679 |
Energy at 298.15K | -1188.024512 |
HF Energy | -1187.807887 |
Nuclear repulsion energy | 176.247861 |
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 MP4/3-21G
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 |
2375 |
2304 |
|
|
|
|
2 |
A |
776 |
753 |
|
|
|
|
3 |
A |
378 |
367 |
|
|
|
|
4 |
A |
249 |
242 |
|
|
|
|
5 |
A |
143 |
139 |
|
|
|
|
6 |
B |
2377 |
2305 |
|
|
|
|
7 |
B |
775 |
752 |
|
|
|
|
8 |
B |
384 |
372 |
|
|
|
|
9 |
B |
267 |
259 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3862.5 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 3745.9 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 MP4/3-21G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.992 |
S2 |
0.000 |
1.823 |
-0.455 |
S3 |
0.000 |
-1.823 |
-0.455 |
H4 |
-1.369 |
1.843 |
-0.651 |
H5 |
1.369 |
-1.843 |
-0.651 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.3275 | 2.3275 | 2.8229 | 2.8229 |
S2 | 2.3275 | | 3.6459 | 1.3827 | 3.9179 | S3 | 2.3275 | 3.6459 | | 3.9179 | 1.3827 | H4 | 2.8229 | 1.3827 | 3.9179 | | 4.5910 | H5 | 2.8229 | 3.9179 | 1.3827 | 4.5910 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
95.705 |
|
S1 |
S3 |
H5 |
95.705 |
S2 |
S1 |
S3 |
103.115 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP4/3-21G
| hartrees |
Energy at 0K | -1188.021666 |
Energy at 298.15K | -1188.023474 |
HF Energy | -1187.806560 |
Nuclear repulsion energy | 176.046594 |
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 MP4/3-21G
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' |
2364 |
2293 |
|
|
|
|
2 |
A' |
778 |
755 |
|
|
|
|
3 |
A' |
377 |
366 |
|
|
|
|
4 |
A' |
265 |
257 |
|
|
|
|
5 |
A' |
146 |
142 |
|
|
|
|
6 |
A" |
2364 |
2293 |
|
|
|
|
7 |
A" |
776 |
753 |
|
|
|
|
8 |
A" |
384 |
373 |
|
|
|
|
9 |
A" |
229 |
222 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3841.9 cm
-1
Scaled (by 0.9698) Zero Point Vibrational Energy (zpe) 3725.9 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 MP4/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.055 |
0.983 |
0.000 |
S2 |
-0.055 |
-0.457 |
1.828 |
S3 |
-0.055 |
-0.457 |
-1.828 |
H4 |
1.322 |
-0.558 |
1.926 |
H5 |
1.322 |
-0.558 |
-1.926 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.3276 | 2.3276 | 2.8252 | 2.8252 |
S2 | 2.3276 | | 3.6568 | 1.3842 | 4.0004 | S3 | 2.3276 | 3.6568 | | 4.0004 | 1.3842 | H4 | 2.8252 | 1.3842 | 4.0004 | | 3.8524 | H5 | 2.8252 | 4.0004 | 1.3842 | 3.8524 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
95.775 |
|
S1 |
S3 |
H5 |
95.775 |
S2 |
S1 |
S3 |
103.540 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability