Jump to
S1C2
Energy calculated at PBE1PBE/3-21G
| hartrees |
Energy at 0K | -489.002469 |
Energy at 298.15K | |
HF Energy | -489.002469 |
Nuclear repulsion energy | 79.637212 |
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/3-21G
Geometric Data calculated at PBE1PBE/3-21G
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at PBE1PBE/3-21G
| hartrees |
Energy at 0K | -489.003657 |
Energy at 298.15K | -489.003620 |
HF Energy | -489.003657 |
Nuclear repulsion energy | 79.761121 |
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/3-21G
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 |
3872 |
3719 |
727.77 |
|
|
|
2 |
Σ |
2233 |
2145 |
522.84 |
|
|
|
3 |
Σ |
870 |
835 |
30.18 |
|
|
|
4 |
Π |
535 |
514 |
0.79 |
|
|
|
4 |
Π |
535 |
514 |
0.79 |
|
|
|
5 |
Π |
95 |
92 |
239.53 |
|
|
|
5 |
Π |
95 |
92 |
239.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4117.9 cm
-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 3954.8 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 PBE1PBE/3-21G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.678 |
C2 |
0.000 |
0.000 |
-0.497 |
S3 |
0.000 |
0.000 |
1.087 |
H4 |
0.000 |
0.000 |
-2.671 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1808 | 2.7653 | 0.9930 |
C2 | 1.1808 | | 1.5845 | 2.1738 | S3 | 2.7653 | 1.5845 | | 3.7582 | H4 | 0.9930 | 2.1738 | 3.7582 | |
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/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.794 |
|
|
|
2 |
C |
0.378 |
|
|
|
3 |
S |
0.019 |
|
|
|
4 |
H |
0.397 |
|
|
|
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 |
-3.538 |
3.538 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.093 |
0.000 |
0.000 |
y |
0.000 |
-25.093 |
0.000 |
z |
0.000 |
0.000 |
-15.531 |
|
Traceless |
| x | y | z |
x |
-4.781 |
0.000 |
0.000 |
y |
0.000 |
-4.781 |
0.000 |
z |
0.000 |
0.000 |
9.562 |
|
Polar |
3z2-r2 | 19.123 |
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 |
1.914 |
0.000 |
0.000 |
y |
0.000 |
1.914 |
0.000 |
z |
0.000 |
0.000 |
7.986 |
<r2> (average value of r
2) Å
2
<r2> |
60.924 |
(<r2>)1/2 |
7.805 |