Jump to
S2C1
Energy calculated at BLYP/6-31+G**
| hartrees |
Energy at 0K | -489.258084 |
Energy at 298.15K | |
HF Energy | -489.258084 |
Nuclear repulsion energy | 97.308097 |
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 BLYP/6-31+G**
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
A1 |
773 |
769 |
133.33 |
6.05 |
0.57 |
0.73 |
2 |
A1 |
300 |
299 |
15.34 |
0.83 |
0.32 |
0.48 |
3 |
B2 |
787 |
783 |
184.70 |
9.63 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 930.2 cm
-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 925.3 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 BLYP/6-31+G**
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Si1 |
0.000 |
0.000 |
0.593 |
F2 |
0.000 |
1.277 |
-0.461 |
F3 |
0.000 |
-1.277 |
-0.461 |
Atom - Atom Distances (Å)
|
Si1 |
F2 |
F3 |
Si1 | | 1.6560 | 1.6560 |
F2 | 1.6560 | | 2.5541 | F3 | 1.6560 | 2.5541 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
F2 |
Si1 |
F3 |
100.918 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.553 |
|
|
|
2 |
F |
-0.277 |
|
|
|
3 |
F |
-0.277 |
|
|
|
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 |
1.599 |
1.599 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-20.275 |
0.000 |
0.000 |
y |
0.000 |
-25.965 |
0.000 |
z |
0.000 |
0.000 |
-23.597 |
|
Traceless |
| x | y | z |
x |
4.506 |
0.000 |
0.000 |
y |
0.000 |
-4.029 |
0.000 |
z |
0.000 |
0.000 |
-0.477 |
|
Polar |
3z2-r2 | -0.954 |
x2-y2 | 5.690 |
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 |
3.970 |
0.000 |
0.000 |
y |
0.000 |
4.631 |
0.000 |
z |
0.000 |
0.000 |
4.081 |
<r2> (average value of r
2) Å
2
<r2> |
52.649 |
(<r2>)1/2 |
7.256 |
Jump to
S1C1
Energy calculated at BLYP/6-31+G**
| hartrees |
Energy at 0K | -489.138992 |
Energy at 298.15K | -489.019124 |
HF Energy | -489.138992 |
Nuclear repulsion energy | 96.021417 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at BLYP/6-31+G**
Point Group is C2v
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31+G**
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
Si |
0.492 |
|
|
|
2 |
F |
-0.246 |
|
|
|
3 |
F |
-0.246 |
|
|
|
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 |
1.606 |
1.606 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-23.858 |
0.000 |
0.000 |
y |
0.000 |
-25.861 |
0.000 |
z |
0.000 |
0.000 |
-21.123 |
|
Traceless |
| x | y | z |
x |
-0.366 |
0.000 |
0.000 |
y |
0.000 |
-3.370 |
0.000 |
z |
0.000 |
0.000 |
3.736 |
|
Polar |
3z2-r2 | 7.473 |
x2-y2 | 2.003 |
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 |
4.781 |
0.000 |
0.000 |
y |
0.000 |
4.147 |
0.000 |
z |
0.000 |
0.000 |
3.507 |
<r2> (average value of r
2) Å
2
<r2> |
55.992 |
(<r2>)1/2 |
7.483 |