Jump to
S1C2
Energy calculated at CISD/6-31G*
| hartrees |
Energy at 0K | -490.767394 |
Energy at 298.15K | -490.768108 |
HF Energy | -490.390510 |
Nuclear repulsion energy | 79.810053 |
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 CISD/6-31G*
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' |
3815 |
3532 |
321.17 |
|
|
|
2 |
A' |
2139 |
1980 |
857.66 |
|
|
|
3 |
A' |
902 |
835 |
10.09 |
|
|
|
4 |
A' |
598 |
553 |
397.94 |
|
|
|
5 |
A' |
447 |
414 |
194.34 |
|
|
|
6 |
A" |
491 |
454 |
0.27 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4195.9 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3884.6 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 CISD/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.144 |
1.686 |
0.000 |
C2 |
0.000 |
0.497 |
0.000 |
S3 |
0.033 |
-1.078 |
0.000 |
H4 |
0.483 |
2.468 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1976 | 2.7704 | 1.0026 |
C2 | 1.1976 | | 1.5762 | 2.0290 | S3 | 2.7704 | 1.5762 | | 3.5749 | H4 | 1.0026 | 2.0290 | 3.5749 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
174.274 |
|
C2 |
N1 |
H4 |
134.304 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/6-31G*
| hartrees |
Energy at 0K | -490.764786 |
Energy at 298.15K | |
HF Energy | -490.389938 |
Nuclear repulsion energy | 79.785811 |
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 CISD/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σ |
3996 |
3700 |
793.29 |
|
|
|
2 |
Σ |
2265 |
2097 |
801.07 |
|
|
|
3 |
Σ |
869 |
805 |
57.19 |
|
|
|
4 |
Π |
485 |
449 |
3.91 |
|
|
|
4 |
Π |
485 |
449 |
3.91 |
|
|
|
5 |
Π |
397i |
367i |
197.83 |
|
|
|
5 |
Π |
397i |
367i |
197.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3653.0 cm
-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 3381.9 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 CISD/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.676 |
C2 |
0.000 |
0.000 |
-0.502 |
S3 |
0.000 |
0.000 |
1.088 |
H4 |
0.000 |
0.000 |
-2.667 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1732 | 2.7637 | 0.9915 |
C2 | 1.1732 | | 1.5906 | 2.1647 | S3 | 2.7637 | 1.5906 | | 3.7552 | H4 | 0.9915 | 2.1647 | 3.7552 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
180.000 |
|
C2 |
N1 |
H4 |
180.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability