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 | 3Σ |
2 | 1 | yes | C*V | 3Π |
3 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -582.931552 |
Energy at 298.15K | -582.931621 |
HF Energy | -582.620841 |
Nuclear repulsion energy | 46.347043 |
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 | 471 | 451 |
B |
---|
0.23586 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | -1.193 |
P2 | 0.000 | 0.000 | 1.034 |
Al1 | P2 | |
---|---|---|
Al1 | 2.2263 | P2 | 2.2263 |
hartrees | |
---|---|
Energy at 0K | -582.931552 |
Energy at 298.15K | -582.931621 |
HF Energy | -582.620841 |
Nuclear repulsion energy | 46.347043 |
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 | 471 | 451 |
B |
---|
0.23586 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | -1.193 |
P2 | 0.000 | 0.000 | 1.034 |
Al1 | P2 | |
---|---|---|
Al1 | 2.2263 | P2 | 2.2263 |
hartrees | |
---|---|
Energy at 0K | -582.913738 |
Energy at 298.15K | -582.913863 |
HF Energy | -582.550666 |
Nuclear repulsion energy | 48.980079 |
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 | 548 | 524 |
B |
---|
0.26342 |
Point Group is C∞v
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