Jump to
S1C2
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
| hartrees |
Energy at 0K | -722.466938 |
Energy at 298.15K | |
HF Energy | -722.406320 |
Nuclear repulsion energy | 90.201919 |
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=FULLultrafine/aug-cc-pVDZ
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Σg |
273 |
263 |
0.00 |
258.97 |
0.09 |
0.17 |
2 |
Σu |
421 |
405 |
111.24 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
54i |
52i |
64.61 |
0.00 |
0.00 |
0.00 |
3 |
Πu |
54i |
52i |
64.61 |
0.00 |
0.00 |
0.00 |
Unscaled Zero Point Vibrational Energy (zpe) 292.8 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 281.7 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=FULLultrafine/aug-cc-pVDZ
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.000 |
Na2 |
0.000 |
0.000 |
2.420 |
Na3 |
0.000 |
0.000 |
-2.420 |
Atom - Atom Distances (Å)
|
S1 |
Na2 |
Na3 |
S1 | | 2.4200 | 2.4200 |
Na2 | 2.4200 | | 4.8399 | Na3 | 2.4200 | 4.8399 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
S1 |
Na3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULLultrafine/aug-cc-pVDZ
| hartrees |
Energy at 0K | -722.469352 |
Energy at 298.15K | |
HF Energy | -722.407952 |
Nuclear repulsion energy | 91.209009 |
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=FULLultrafine/aug-cc-pVDZ
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 |
302 |
290 |
16.22 |
422.72 |
0.07 |
0.13 |
2 |
A1 |
54 |
52 |
32.70 |
10.47 |
0.72 |
0.84 |
3 |
B2 |
381 |
366 |
78.30 |
25.78 |
0.75 |
0.86 |
Unscaled Zero Point Vibrational Energy (zpe) 368.2 cm
-1
Scaled (by 0.9623) Zero Point Vibrational Energy (zpe) 354.4 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 B2PLYP=FULLultrafine/aug-cc-pVDZ
Point Group is C2v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.715 |
Na2 |
0.000 |
2.114 |
-0.520 |
Na3 |
0.000 |
-2.114 |
-0.520 |
Atom - Atom Distances (Å)
|
S1 |
Na2 |
Na3 |
S1 | | 2.4488 | 2.4488 |
Na2 | 2.4488 | | 4.2287 | Na3 | 2.4488 | 4.2287 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
Na2 |
S1 |
Na3 |
119.410 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability