All results from a given calculation for As4 (Arsenic tetramer)
using model chemistry: CCSD(T)=FULL/TZVP
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
Td |
1A1 |
Energy calculated at CCSD(T)=FULL/TZVP
| hartrees |
Energy at 0K | -8938.142576 |
Energy at 298.15K | |
HF Energy | -8936.870126 |
Nuclear repulsion energy | 1403.286937 |
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 CCSD(T)=FULL/TZVP
Geometric Data calculated at CCSD(T)=FULL/TZVP
Point Group is Td
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
As1 |
0.871 |
0.871 |
0.871 |
As2 |
-0.871 |
-0.871 |
0.871 |
As3 |
-0.871 |
0.871 |
-0.871 |
As4 |
0.871 |
-0.871 |
-0.871 |
Atom - Atom Distances (Å)
|
As1 |
As2 |
As3 |
As4 |
As1 | | 2.4639 | 2.4639 | 2.4639 |
As2 | 2.4639 | | 2.4639 | 2.4639 | As3 | 2.4639 | 2.4639 | | 2.4639 | As4 | 2.4639 | 2.4639 | 2.4639 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
As1 |
As2 |
As3 |
60.000 |
|
As1 |
As2 |
As4 |
60.000 |
As1 |
As3 |
As2 |
60.000 |
|
As1 |
As3 |
As4 |
60.000 |
As1 |
As4 |
As2 |
60.000 |
|
As1 |
As4 |
As3 |
60.000 |
As2 |
As1 |
As3 |
60.000 |
|
As2 |
As1 |
As4 |
60.000 |
As2 |
As3 |
As4 |
60.000 |
|
As2 |
As4 |
As3 |
60.000 |
As3 |
As1 |
As4 |
60.000 |
|
As3 |
As2 |
As4 |
60.000 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability