Jump to
S1C2
Energy calculated at PBE1PBE/6-31G
| hartrees |
Energy at 0K | -491.309644 |
Energy at 298.15K | -491.309940 |
HF Energy | -491.309644 |
Nuclear repulsion energy | 78.422036 |
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 PBE1PBE/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' |
3936 |
3763 |
605.38 |
|
|
|
2 |
A' |
2186 |
2090 |
573.45 |
|
|
|
3 |
A' |
806 |
770 |
20.51 |
|
|
|
4 |
A' |
440 |
420 |
1.75 |
|
|
|
5 |
A' |
233 |
222 |
315.02 |
|
|
|
6 |
A" |
441 |
422 |
2.95 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4020.7 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 3843.4 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 PBE1PBE/6-31G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.071 |
1.706 |
0.000 |
C2 |
0.000 |
0.520 |
0.000 |
S3 |
0.020 |
-1.108 |
0.000 |
H4 |
0.177 |
2.667 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1878 | 2.8149 | 0.9925 |
C2 | 1.1878 | | 1.6278 | 2.1541 | S3 | 2.8149 | 1.6278 | | 3.7778 | H4 | 0.9925 | 2.1541 | 3.7778 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
177.282 |
|
C2 |
N1 |
H4 |
162.121 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.574 |
|
|
|
2 |
C |
0.077 |
|
|
|
3 |
S |
0.097 |
|
|
|
4 |
H |
0.400 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.575 |
3.512 |
0.000 |
3.559 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.156 |
1.542 |
0.000 |
y |
1.542 |
-16.859 |
0.000 |
z |
0.000 |
0.000 |
-25.246 |
|
Traceless |
| x | y | z |
x |
-4.104 |
1.542 |
0.000 |
y |
1.542 |
8.342 |
0.000 |
z |
0.000 |
0.000 |
-4.238 |
|
Polar |
3z2-r2 | -8.477 |
x2-y2 | -8.298 |
xy | 1.542 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.974 |
-0.211 |
0.000 |
y |
-0.211 |
8.670 |
0.000 |
z |
0.000 |
0.000 |
1.937 |
<r2> (average value of r
2) Å
2
<r2> |
62.808 |
(<r2>)1/2 |
7.925 |
Jump to
S1C1
Energy calculated at PBE1PBE/6-31G
| hartrees |
Energy at 0K | -491.309576 |
Energy at 298.15K | |
HF Energy | -491.309576 |
Nuclear repulsion energy | 78.422749 |
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 PBE1PBE/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 |
3971 |
3796 |
696.90 |
|
|
|
2 |
Σ |
2202 |
2105 |
569.29 |
|
|
|
3 |
Σ |
801 |
766 |
25.75 |
|
|
|
4 |
Π |
440 |
421 |
2.98 |
|
|
|
4 |
Π |
440 |
421 |
2.98 |
|
|
|
5 |
Π |
166i |
159i |
251.62 |
|
|
|
5 |
Π |
166i |
159i |
251.62 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3760.8 cm
-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 3595.0 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 PBE1PBE/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.705 |
C2 |
0.000 |
0.000 |
-0.521 |
S3 |
0.000 |
0.000 |
1.109 |
H4 |
0.000 |
0.000 |
-2.695 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1842 | 2.8142 | 0.9901 |
C2 | 1.1842 | | 1.6300 | 2.1743 | S3 | 2.8142 | 1.6300 | | 3.8043 | H4 | 0.9901 | 2.1743 | 3.8043 | |
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
Charges from optimized geometry at PBE1PBE/6-31G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.579 |
|
|
|
2 |
C |
0.084 |
|
|
|
3 |
S |
0.090 |
|
|
|
4 |
H |
0.405 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
-3.709 |
3.709 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.240 |
0.000 |
0.000 |
y |
0.000 |
-25.240 |
0.000 |
z |
0.000 |
0.000 |
-16.366 |
|
Traceless |
| x | y | z |
x |
-4.437 |
0.000 |
0.000 |
y |
0.000 |
-4.437 |
0.000 |
z |
0.000 |
0.000 |
8.874 |
|
Polar |
3z2-r2 | 17.748 |
x2-y2 | 0.000 |
xy | 0.000 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.937 |
0.000 |
0.000 |
y |
0.000 |
1.937 |
0.000 |
z |
0.000 |
0.000 |
8.610 |
<r2> (average value of r
2) Å
2
<r2> |
62.841 |
(<r2>)1/2 |
7.927 |