Jump to
S1C2
Energy calculated at mPW1PW91/3-21G*
| hartrees |
Energy at 0K | -489.241851 |
Energy at 298.15K | |
HF Energy | -489.241851 |
Nuclear repulsion energy | 79.643296 |
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 mPW1PW91/3-21G*
Geometric Data calculated at mPW1PW91/3-21G*
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at mPW1PW91/3-21G*
| hartrees |
Energy at 0K | -489.242697 |
Energy at 298.15K | -489.242627 |
HF Energy | -489.242697 |
Nuclear repulsion energy | 79.787404 |
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 mPW1PW91/3-21G*
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 |
3879 |
3683 |
726.76 |
|
|
|
2 |
Σ |
2233 |
2120 |
526.71 |
|
|
|
3 |
Σ |
868 |
824 |
30.29 |
|
|
|
4 |
Π |
535 |
508 |
0.79 |
|
|
|
4 |
Π |
535 |
508 |
0.79 |
|
|
|
5 |
Π |
87 |
83 |
239.49 |
|
|
|
5 |
Π |
87 |
83 |
239.49 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 4111.8 cm
-1
Scaled (by 0.9496) Zero Point Vibrational Energy (zpe) 3904.6 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 mPW1PW91/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.000 |
0.000 |
-1.677 |
C2 |
0.000 |
0.000 |
-0.497 |
S3 |
0.000 |
0.000 |
1.087 |
H4 |
0.000 |
0.000 |
-2.669 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1801 | 2.7644 | 0.9921 |
C2 | 1.1801 | | 1.5843 | 2.1721 | S3 | 2.7644 | 1.5843 | | 3.7565 | H4 | 0.9921 | 2.1721 | 3.7565 | |
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 mPW1PW91/3-21G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.793 |
|
|
|
2 |
C |
0.379 |
|
|
|
3 |
S |
0.018 |
|
|
|
4 |
H |
0.396 |
|
|
|
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 |
-3.529 |
3.529 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.054 |
0.000 |
0.000 |
y |
0.000 |
-25.054 |
0.000 |
z |
0.000 |
0.000 |
-15.531 |
|
Traceless |
| x | y | z |
x |
-4.762 |
0.000 |
0.000 |
y |
0.000 |
-4.762 |
0.000 |
z |
0.000 |
0.000 |
9.523 |
|
Polar |
3z2-r2 | 19.047 |
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 |
1.912 |
0.000 |
0.000 |
y |
0.000 |
1.912 |
0.000 |
z |
0.000 |
0.000 |
7.974 |
<r2> (average value of r
2) Å
2
<r2> |
60.877 |
(<r2>)1/2 |
7.802 |