Jump to
S1C2
Energy calculated at QCISD(T)=FULL/6-31G*
| hartrees |
Energy at 0K | -490.854207 |
Energy at 298.15K | -490.854919 |
HF Energy | -490.388404 |
Nuclear repulsion energy | 79.159027 |
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 QCISD(T)=FULL/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' |
3678 |
3678 |
|
|
|
|
2 |
A' |
2040 |
2040 |
|
|
|
|
3 |
A' |
873 |
873 |
|
|
|
|
4 |
A' |
667 |
667 |
|
|
|
|
5 |
A' |
439 |
439 |
|
|
|
|
6 |
A" |
462 |
462 |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4079.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 4079.1 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 QCISD(T)=FULL/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.185 |
1.700 |
0.000 |
C2 |
0.000 |
0.498 |
0.000 |
S3 |
0.051 |
-1.085 |
0.000 |
H4 |
0.473 |
2.468 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.2166 | 2.7948 | 1.0117 |
C2 | 1.2166 | | 1.5831 | 2.0264 | S3 | 2.7948 | 1.5831 | | 3.5776 | H4 | 1.0117 | 2.0264 | 3.5776 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
173.103 |
|
C2 |
N1 |
H4 |
130.613 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD(T)=FULL/6-31G*
| hartrees |
Energy at 0K | -490.849443 |
Energy at 298.15K | |
HF Energy | -490.387925 |
Nuclear repulsion energy | 79.228120 |
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 QCISD(T)=FULL/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 |
3904 |
3904 |
|
|
|
|
2 |
Σ |
2170 |
2170 |
|
|
|
|
3 |
Σ |
850 |
850 |
|
|
|
|
4 |
Π |
459 |
459 |
|
|
|
|
4 |
Π |
459 |
459 |
|
|
|
|
5 |
Π |
504i |
504i |
|
|
|
|
5 |
Π |
504i |
504i |
|
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3416.8 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3416.8 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 QCISD(T)=FULL/6-31G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.689 |
C2 |
0.000 |
0.000 |
-0.501 |
S3 |
0.000 |
0.000 |
1.095 |
H4 |
0.000 |
0.000 |
-2.687 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1884 | 2.7842 | 0.9975 |
C2 | 1.1884 | | 1.5958 | 2.1859 | S3 | 2.7842 | 1.5958 | | 3.7817 | H4 | 0.9975 | 2.1859 | 3.7817 | |
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