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 | -528.593390 |
Energy at 298.15K | -528.593185 |
HF Energy | -528.507906 |
Nuclear repulsion energy | 5.594408 |
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 | 4468 | 4270 | 0.10 | |||
2 | Σ | 39 | 37 | 0.01 | |||
3 | Π | 68 | 65 | 0.02 | |||
3 | Π | 68 | 65 | 0.02 |
B |
---|
0.56098 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ar1 | 0.000 | 0.000 | 0.394 |
H2 | 0.000 | 0.000 | -3.175 |
H3 | 0.000 | 0.000 | -3.915 |
Ar1 | H2 | H3 | |
---|---|---|---|
Ar1 | 3.5692 | 4.3091 | H2 | 3.5692 | 0.7399 | H3 | 4.3091 | 0.7399 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ar1 | H2 | H3 | 180.000 | Ar1 | H3 | H2 | 0.000 | |
H2 | Ar1 | H3 | 0.000 |