Jump to
S1C2
Energy calculated at CCD/3-21G
| hartrees |
Energy at 0K | -1188.019106 |
Energy at 298.15K | -1188.020955 |
HF Energy | -1187.808237 |
Nuclear repulsion energy | 176.765018 |
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 CCD/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 |
2309 |
0.16 |
|
|
|
2 |
A |
790 |
768 |
0.39 |
|
|
|
3 |
A |
382 |
372 |
1.44 |
|
|
|
4 |
A |
244 |
237 |
37.26 |
|
|
|
5 |
A |
147 |
143 |
0.34 |
|
|
|
6 |
B |
2376 |
2310 |
47.72 |
|
|
|
7 |
B |
790 |
768 |
3.15 |
|
|
|
8 |
B |
393 |
382 |
5.86 |
|
|
|
9 |
B |
262 |
255 |
27.01 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3879.1 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 3771.6 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 CCD/3-21G
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.996 |
S2 |
0.000 |
1.812 |
-0.457 |
S3 |
0.000 |
-1.812 |
-0.457 |
H4 |
-1.369 |
1.830 |
-0.651 |
H5 |
1.369 |
-1.830 |
-0.651 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.3225 | 2.3225 | 2.8171 | 2.8171 |
S2 | 2.3225 | | 3.6236 | 1.3827 | 3.8953 | S3 | 2.3225 | 3.6236 | | 3.8953 | 1.3827 | H4 | 2.8171 | 1.3827 | 3.8953 | | 4.5705 | H5 | 2.8171 | 3.8953 | 1.3827 | 4.5705 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
95.632 |
|
S1 |
S3 |
H5 |
95.632 |
S2 |
S1 |
S3 |
102.540 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCD/3-21G
| hartrees |
Energy at 0K | -1188.018063 |
Energy at 298.15K | -1188.019886 |
HF Energy | -1187.806910 |
Nuclear repulsion energy | 176.557708 |
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 CCD/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' |
2363 |
2297 |
60.49 |
|
|
|
2 |
A' |
792 |
770 |
4.86 |
|
|
|
3 |
A' |
381 |
371 |
0.98 |
|
|
|
4 |
A' |
261 |
254 |
28.87 |
|
|
|
5 |
A' |
150 |
146 |
0.07 |
|
|
|
6 |
A" |
2362 |
2297 |
0.01 |
|
|
|
7 |
A" |
791 |
769 |
0.01 |
|
|
|
8 |
A" |
394 |
383 |
7.55 |
|
|
|
9 |
A" |
221 |
215 |
14.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3857.8 cm
-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 3750.9 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 CCD/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
-0.055 |
0.987 |
0.000 |
S2 |
-0.055 |
-0.459 |
1.817 |
S3 |
-0.055 |
-0.459 |
-1.817 |
H4 |
1.322 |
-0.550 |
1.921 |
H5 |
1.322 |
-0.550 |
-1.921 |
Atom - Atom Distances (Å)
|
S1 |
S2 |
S3 |
H4 |
H5 |
S1 | | 2.3225 | 2.3225 | 2.8193 | 2.8193 |
S2 | 2.3225 | | 3.6347 | 1.3843 | 3.9847 | S3 | 2.3225 | 3.6347 | | 3.9847 | 1.3843 | H4 | 2.8193 | 1.3843 | 3.9847 | | 3.8411 | H5 | 2.8193 | 3.9847 | 1.3843 | 3.8411 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
S1 |
S2 |
H4 |
95.699 |
|
S1 |
S3 |
H5 |
95.699 |
S2 |
S1 |
S3 |
102.982 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability