Jump to
S1C2
Energy calculated at PBEPBE/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -454.527151 |
Energy at 298.15K | -454.530862 |
HF Energy | -454.527151 |
Nuclear repulsion energy | 57.419954 |
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 PBEPBE/6-311+G(3df,2p)
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' |
3430 |
3402 |
4.44 |
|
|
|
2 |
A' |
2564 |
2543 |
11.77 |
|
|
|
3 |
A' |
1571 |
1559 |
12.77 |
|
|
|
4 |
A' |
1009 |
1000 |
6.17 |
|
|
|
5 |
A' |
860 |
853 |
34.68 |
|
|
|
6 |
A' |
608 |
603 |
74.83 |
|
|
|
7 |
A" |
3518 |
3489 |
23.21 |
|
|
|
8 |
A" |
1092 |
1083 |
1.15 |
|
|
|
9 |
A" |
435 |
431 |
42.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7543.2 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 7481.3 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 PBEPBE/6-311+G(3df,2p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.014 |
1.112 |
0.000 |
S2 |
0.014 |
-0.619 |
0.000 |
H3 |
-1.333 |
-0.786 |
0.000 |
H4 |
0.501 |
1.453 |
0.829 |
H5 |
0.501 |
1.453 |
-0.829 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7307 | 2.3275 | 1.0200 | 1.0200 |
S2 | 1.7307 | | 1.3580 | 2.2836 | 2.2836 | H3 | 2.3275 | 1.3580 | | 3.0103 | 3.0103 | H4 | 1.0200 | 2.2836 | 3.0103 | | 1.6585 | H5 | 1.0200 | 2.2836 | 3.0103 | 1.6585 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
97.059 |
|
S2 |
N1 |
H4 |
109.514 |
S2 |
N1 |
H5 |
109.514 |
|
H4 |
N1 |
H5 |
108.788 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.367 |
|
|
|
2 |
S |
-0.144 |
|
|
|
3 |
H |
0.140 |
|
|
|
4 |
H |
0.186 |
|
|
|
5 |
H |
0.186 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.537 |
0.985 |
0.000 |
1.122 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.565 |
3.446 |
0.000 |
y |
3.446 |
-19.367 |
0.000 |
z |
0.000 |
0.000 |
-20.626 |
|
Traceless |
| x | y | z |
x |
0.432 |
3.446 |
0.000 |
y |
3.446 |
0.728 |
0.000 |
z |
0.000 |
0.000 |
-1.160 |
|
Polar |
3z2-r2 | -2.320 |
x2-y2 | -0.197 |
xy | 3.446 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.507 |
0.242 |
0.000 |
y |
0.242 |
5.759 |
0.000 |
z |
0.000 |
0.000 |
4.446 |
<r2> (average value of r
2) Å
2
<r2> |
35.678 |
(<r2>)1/2 |
5.973 |
Jump to
S1C1
Energy calculated at PBEPBE/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -454.526770 |
Energy at 298.15K | -454.530526 |
HF Energy | -454.526770 |
Nuclear repulsion energy | 57.689842 |
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 PBEPBE/6-311+G(3df,2p)
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' |
3431 |
3403 |
1.08 |
|
|
|
2 |
A' |
2479 |
2459 |
40.08 |
|
|
|
3 |
A' |
1558 |
1545 |
13.14 |
|
|
|
4 |
A' |
975 |
967 |
19.16 |
|
|
|
5 |
A' |
860 |
853 |
19.78 |
|
|
|
6 |
A' |
579 |
574 |
119.17 |
|
|
|
7 |
A" |
3529 |
3500 |
22.71 |
|
|
|
8 |
A" |
1073 |
1064 |
1.85 |
|
|
|
9 |
A" |
524 |
520 |
2.12 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7503.4 cm
-1
Scaled (by 0.9918) Zero Point Vibrational Energy (zpe) 7441.8 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 PBEPBE/6-311+G(3df,2p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.084 |
1.100 |
0.000 |
S2 |
0.084 |
-0.610 |
0.000 |
H3 |
-1.248 |
-0.922 |
0.000 |
H4 |
-0.343 |
1.494 |
0.837 |
H5 |
-0.343 |
1.494 |
-0.837 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7105 | 2.4218 | 1.0189 | 1.0189 |
S2 | 1.7105 | | 1.3686 | 2.3050 | 2.3050 | H3 | 2.4218 | 1.3686 | | 2.7128 | 2.7128 | H4 | 1.0189 | 2.3050 | 2.7128 | | 1.6734 | H5 | 1.0189 | 2.3050 | 2.7128 | 1.6734 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
103.166 |
|
S2 |
N1 |
H4 |
112.770 |
S2 |
N1 |
H5 |
112.770 |
|
H4 |
N1 |
H5 |
110.394 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311+G(3df,2p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.340 |
|
|
|
2 |
S |
-0.129 |
|
|
|
3 |
H |
0.111 |
|
|
|
4 |
H |
0.179 |
|
|
|
5 |
H |
0.179 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-1.870 |
1.121 |
0.000 |
2.180 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.435 |
-1.195 |
0.000 |
y |
-1.195 |
-18.615 |
0.000 |
z |
0.000 |
0.000 |
-20.558 |
|
Traceless |
| x | y | z |
x |
-0.849 |
-1.195 |
0.000 |
y |
-1.195 |
1.881 |
0.000 |
z |
0.000 |
0.000 |
-1.032 |
|
Polar |
3z2-r2 | -2.065 |
x2-y2 | -1.820 |
xy | -1.195 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
4.557 |
0.314 |
0.000 |
y |
0.314 |
5.729 |
0.000 |
z |
0.000 |
0.000 |
4.431 |
<r2> (average value of r
2) Å
2
<r2> |
35.517 |
(<r2>)1/2 |
5.960 |