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S1C2
Energy calculated at B2PLYP/3-21G
| hartrees |
Energy at 0K | -488.866043 |
Energy at 298.15K | -488.866366 |
HF Energy | -488.772966 |
Nuclear repulsion energy | 78.052361 |
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 B2PLYP/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 |
A' |
3803 |
3803 |
618.04 |
|
|
|
2 |
A' |
2159 |
2159 |
431.70 |
|
|
|
3 |
A' |
781 |
781 |
18.40 |
|
|
|
4 |
A' |
511 |
511 |
0.91 |
|
|
|
5 |
A' |
175 |
175 |
293.70 |
|
|
|
6 |
A" |
514 |
514 |
0.16 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 3971.1 cm
-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 3971.1 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 B2PLYP/3-21G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-0.031 |
1.713 |
0.000 |
C2 |
0.000 |
0.528 |
0.000 |
S3 |
-0.001 |
-1.115 |
0.000 |
H4 |
0.236 |
2.673 |
0.000 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
S3 |
H4 |
N1 | | 1.1856 | 2.8279 | 0.9966 |
C2 | 1.1856 | | 1.6425 | 2.1584 | S3 | 2.8279 | 1.6425 | | 3.7953 | H4 | 0.9966 | 2.1584 | 3.7953 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
S3 |
178.456 |
|
C2 |
N1 |
H4 |
162.956 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.734 |
|
|
|
2 |
C |
0.148 |
|
|
|
3 |
S |
0.201 |
|
|
|
4 |
H |
0.385 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.591 |
3.945 |
0.000 |
3.989 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-25.267 |
1.588 |
0.000 |
y |
1.588 |
-16.485 |
0.000 |
z |
0.000 |
0.000 |
-25.426 |
|
Traceless |
| x | y | z |
x |
-4.312 |
1.588 |
0.000 |
y |
1.588 |
8.861 |
0.000 |
z |
0.000 |
0.000 |
-4.549 |
|
Polar |
3z2-r2 | -9.099 |
x2-y2 | -8.782 |
xy | 1.588 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.691 |
-0.039 |
0.000 |
y |
-0.039 |
8.339 |
0.000 |
z |
0.000 |
0.000 |
1.661 |
<r2> (average value of r
2) Å
2
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