Jump to
S1C2
Energy calculated at HSEh1PBE/cc-pVTZ
| hartrees |
Energy at 0K | -454.584325 |
Energy at 298.15K | -454.588091 |
HF Energy | -454.584325 |
Nuclear repulsion energy | 57.900555 |
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 HSEh1PBE/cc-pVTZ
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' |
3549 |
3411 |
6.62 |
|
|
|
2 |
A' |
2659 |
2556 |
13.57 |
|
|
|
3 |
A' |
1627 |
1564 |
13.35 |
|
|
|
4 |
A' |
1042 |
1002 |
7.99 |
|
|
|
5 |
A' |
888 |
854 |
35.11 |
|
|
|
6 |
A' |
653 |
627 |
90.10 |
|
|
|
7 |
A" |
3645 |
3503 |
22.26 |
|
|
|
8 |
A" |
1136 |
1092 |
1.60 |
|
|
|
9 |
A" |
445 |
428 |
50.00 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7822.1 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7517.8 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 HSEh1PBE/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.015 |
1.102 |
0.000 |
S2 |
0.015 |
-0.614 |
0.000 |
H3 |
-1.323 |
-0.786 |
0.000 |
H4 |
0.487 |
1.446 |
0.824 |
H5 |
0.487 |
1.446 |
-0.824 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7158 | 2.3143 | 1.0096 | 1.0096 |
S2 | 1.7158 | | 1.3489 | 2.2677 | 2.2677 | H3 | 2.3143 | 1.3489 | | 2.9892 | 2.9892 | H4 | 1.0096 | 2.2677 | 2.9892 | | 1.6475 | H5 | 1.0096 | 2.2677 | 2.9892 | 1.6475 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
97.352 |
|
S2 |
N1 |
H4 |
109.899 |
S2 |
N1 |
H5 |
109.899 |
|
H4 |
N1 |
H5 |
109.356 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.323 |
|
|
|
2 |
S |
-0.089 |
|
|
|
3 |
H |
0.102 |
|
|
|
4 |
H |
0.155 |
|
|
|
5 |
H |
0.155 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.489 |
0.965 |
0.000 |
1.082 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.068 |
3.450 |
0.000 |
y |
3.450 |
-18.875 |
0.000 |
z |
0.000 |
0.000 |
-20.133 |
|
Traceless |
| x | y | z |
x |
0.436 |
3.450 |
0.000 |
y |
3.450 |
0.726 |
0.000 |
z |
0.000 |
0.000 |
-1.161 |
|
Polar |
3z2-r2 | -2.323 |
x2-y2 | -0.193 |
xy | 3.450 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.797 |
0.402 |
0.000 |
y |
0.402 |
4.840 |
0.000 |
z |
0.000 |
0.000 |
3.226 |
<r2> (average value of r
2) Å
2
<r2> |
35.004 |
(<r2>)1/2 |
5.916 |
Jump to
S1C1
Energy calculated at HSEh1PBE/cc-pVTZ
| hartrees |
Energy at 0K | -454.584075 |
Energy at 298.15K | -454.587891 |
HF Energy | -454.584075 |
Nuclear repulsion energy | 58.115720 |
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 HSEh1PBE/cc-pVTZ
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' |
3549 |
3411 |
2.65 |
|
|
|
2 |
A' |
2577 |
2477 |
42.15 |
|
|
|
3 |
A' |
1614 |
1551 |
13.25 |
|
|
|
4 |
A' |
1019 |
979 |
21.88 |
|
|
|
5 |
A' |
892 |
857 |
16.60 |
|
|
|
6 |
A' |
625 |
601 |
134.21 |
|
|
|
7 |
A" |
3653 |
3511 |
22.10 |
|
|
|
8 |
A" |
1117 |
1074 |
1.91 |
|
|
|
9 |
A" |
535 |
514 |
2.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7790.5 cm
-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 7487.5 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 HSEh1PBE/cc-pVTZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.083 |
1.093 |
0.000 |
S2 |
0.083 |
-0.607 |
0.000 |
H3 |
-1.241 |
-0.910 |
0.000 |
H4 |
-0.336 |
1.483 |
0.830 |
H5 |
-0.336 |
1.483 |
-0.830 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.6992 | 2.4003 | 1.0088 | 1.0088 |
S2 | 1.6992 | | 1.3582 | 2.2876 | 2.2876 | H3 | 2.4003 | 1.3582 | | 2.6896 | 2.6896 | H4 | 1.0088 | 2.2876 | 2.6896 | | 1.6602 | H5 | 1.0088 | 2.2876 | 2.6896 | 1.6602 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
102.892 |
|
S2 |
N1 |
H4 |
112.796 |
S2 |
N1 |
H5 |
112.796 |
|
H4 |
N1 |
H5 |
110.735 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.316 |
|
|
|
2 |
S |
-0.068 |
|
|
|
3 |
H |
0.077 |
|
|
|
4 |
H |
0.153 |
|
|
|
5 |
H |
0.153 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.965 |
1.086 |
0.000 |
2.246 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.922 |
-1.056 |
0.000 |
y |
-1.056 |
-18.207 |
0.000 |
z |
0.000 |
0.000 |
-20.080 |
|
Traceless |
| x | y | z |
x |
-0.778 |
-1.056 |
0.000 |
y |
-1.056 |
1.794 |
0.000 |
z |
0.000 |
0.000 |
-1.015 |
|
Polar |
3z2-r2 | -2.031 |
x2-y2 | -1.715 |
xy | -1.056 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.780 |
0.222 |
0.000 |
y |
0.222 |
4.824 |
0.000 |
z |
0.000 |
0.000 |
3.224 |
<r2> (average value of r
2) Å
2
<r2> |
34.894 |
(<r2>)1/2 |
5.907 |