Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -528.084806 |
Energy at 298.15K | -528.084705 |
HF Energy | -527.900369 |
Nuclear repulsion energy | 5.689651 |
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 | 4369 | 4369 | ||||
2 | Σ | 54 | 54 | ||||
3 | Π | 90 | 90 | ||||
3 | Π | 90 | 90 |
B |
---|
0.58352 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ar1 | 0.000 | 0.000 | 0.386 |
H2 | 0.000 | 0.000 | -3.102 |
H3 | 0.000 | 0.000 | -3.848 |
Ar1 | H2 | H3 | |
---|---|---|---|
Ar1 | 3.4882 | 4.2343 | H2 | 3.4882 | 0.7462 | H3 | 4.2343 | 0.7462 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ar1 | H2 | H3 | 180.000 | Ar1 | H3 | H2 | 0.000 | |
H2 | Ar1 | H3 | 0.000 |