Jump to
S1C2
Energy calculated at MP3=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -454.344242 |
Energy at 298.15K | -454.348015 |
HF Energy | -453.743175 |
Nuclear repulsion energy | 58.087830 |
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 MP3=FULL/Def2TZVPP
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' |
3605 |
3605 |
9.23 |
|
|
|
2 |
A' |
2742 |
2742 |
8.46 |
|
|
|
3 |
A' |
1662 |
1662 |
14.25 |
|
|
|
4 |
A' |
1069 |
1069 |
10.28 |
|
|
|
5 |
A' |
897 |
897 |
36.30 |
|
|
|
6 |
A' |
673 |
673 |
94.60 |
|
|
|
7 |
A" |
3696 |
3696 |
25.83 |
|
|
|
8 |
A" |
1152 |
1152 |
1.07 |
|
|
|
9 |
A" |
437 |
437 |
52.05 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7966.0 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7966.0 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 MP3=FULL/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.015 |
1.100 |
0.000 |
S2 |
0.015 |
-0.613 |
0.000 |
H3 |
-1.308 |
-0.779 |
0.000 |
H4 |
0.484 |
1.444 |
0.819 |
H5 |
0.484 |
1.444 |
-0.819 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7135 | 2.2983 | 1.0047 | 1.0047 |
S2 | 1.7135 | | 1.3330 | 2.2634 | 2.2634 | H3 | 2.2983 | 1.3330 | | 2.9705 | 2.9705 | H4 | 1.0047 | 2.2634 | 2.9705 | | 1.6387 | H5 | 1.0047 | 2.2634 | 2.9705 | 1.6387 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
97.160 |
|
S2 |
N1 |
H4 |
110.004 |
S2 |
N1 |
H5 |
110.004 |
|
H4 |
N1 |
H5 |
109.278 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/Def2TZVPP
| hartrees |
Energy at 0K | -454.344055 |
Energy at 298.15K | -454.347888 |
HF Energy | -453.743605 |
Nuclear repulsion energy | 58.285108 |
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 MP3=FULL/Def2TZVPP
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' |
3606 |
3606 |
4.84 |
|
|
|
2 |
A' |
2679 |
2679 |
29.92 |
|
|
|
3 |
A' |
1649 |
1649 |
14.73 |
|
|
|
4 |
A' |
1057 |
1057 |
23.77 |
|
|
|
5 |
A' |
902 |
902 |
19.62 |
|
|
|
6 |
A' |
649 |
649 |
128.65 |
|
|
|
7 |
A" |
3705 |
3705 |
25.87 |
|
|
|
8 |
A" |
1135 |
1135 |
1.21 |
|
|
|
9 |
A" |
531 |
531 |
3.07 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7956.3 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 7956.3 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 MP3=FULL/Def2TZVPP
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.083 |
1.092 |
0.000 |
S2 |
0.083 |
-0.607 |
0.000 |
H3 |
-1.227 |
-0.890 |
0.000 |
H4 |
-0.341 |
1.477 |
0.825 |
H5 |
-0.341 |
1.477 |
-0.825 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.6989 | 2.3760 | 1.0040 | 1.0040 |
S2 | 1.6989 | | 1.3405 | 2.2804 | 2.2804 | H3 | 2.3760 | 1.3405 | | 2.6583 | 2.6583 | H4 | 1.0040 | 2.2804 | 2.6583 | | 1.6500 | H5 | 1.0040 | 2.2804 | 2.6583 | 1.6500 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
102.193 |
|
S2 |
N1 |
H4 |
112.513 |
S2 |
N1 |
H5 |
112.513 |
|
H4 |
N1 |
H5 |
110.518 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability