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 | -528.130214 |
Energy at 298.15K | -528.130124 |
HF Energy | -527.935143 |
Nuclear repulsion energy | 5.707962 |
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 | 4447 | 4215 | 0.07 | |||
2 | Σ | 58 | 55 | 0.01 | |||
3 | Π | 89 | 85 | 0.01 | |||
3 | Π | 89 | 85 | 0.01 |
B |
---|
0.58700 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ar1 | 0.000 | 0.000 | 0.385 |
H2 | 0.000 | 0.000 | -3.094 |
H3 | 0.000 | 0.000 | -3.836 |
Ar1 | H2 | H3 | |
---|---|---|---|
Ar1 | 3.4790 | 4.2208 | H2 | 3.4790 | 0.7419 | H3 | 4.2208 | 0.7419 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ar1 | H2 | H3 | 180.000 | Ar1 | H3 | H2 | 0.000 | |
H2 | Ar1 | H3 | 0.000 |