Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 2Σ |
hartrees | |
---|---|
Energy at 0K | -640.325389 |
Energy at 298.15K | -640.325311 |
HF Energy | -640.268941 |
Nuclear repulsion energy | 53.802854 |
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 | 620 | 591 | 20.79 |
B |
---|
0.27527 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | -1.129 |
S2 | 0.000 | 0.000 | 0.917 |
Al1 | S2 | |
---|---|---|
Al1 | 2.0458 | S2 | 2.0458 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Al | 0.481 | |||
2 | S | -0.481 |
x | y | z | |
---|---|---|---|
x | 6.205 | 0.000 | 0.000 |
y | 0.000 | 6.205 | 0.000 |
z | 0.000 | 0.000 | 12.010 |
<r2> | 45.537 |
---|---|
(<r2>)1/2 | 6.748 |