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 | -528.252956 |
Energy at 298.15K | -528.253376 |
HF Energy | -527.945887 |
Nuclear repulsion energy | 6.390678 |
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 | 4434 | 4298 | ||||
2 | Σ | 115 | 111 | ||||
3 | Π | 215 | 209 | ||||
3 | Π | 215 | 209 |
B |
---|
0.75223 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ar1 | 0.000 | 0.000 | 0.340 |
H2 | 0.000 | 0.000 | -2.686 |
H3 | 0.000 | 0.000 | -3.427 |
Ar1 | H2 | H3 | |
---|---|---|---|
Ar1 | 3.0254 | 3.7671 | H2 | 3.0254 | 0.7416 | H3 | 3.7671 | 0.7416 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ar1 | H2 | H3 | 180.000 | Ar1 | H3 | H2 | 0.000 | |
H2 | Ar1 | H3 | 0.000 |