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 | -528.136314 |
Energy at 298.15K | -528.136290 |
HF Energy | -527.935146 |
Nuclear repulsion energy | 5.805738 |
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 | 4545 | 4330 | 0.10 | |||
2 | Σ | 66 | 63 | 0.02 | |||
3 | Π | 104 | 99 | 0.02 | |||
3 | Π | 104 | 99 | 0.02 |
B |
---|
0.60876 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ar1 | 0.000 | 0.000 | 0.378 |
H2 | 0.000 | 0.000 | -3.033 |
H3 | 0.000 | 0.000 | -3.771 |
Ar1 | H2 | H3 | |
---|---|---|---|
Ar1 | 3.4113 | 4.1487 | H2 | 3.4113 | 0.7375 | H3 | 4.1487 | 0.7375 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ar1 | H2 | H3 | 180.000 | Ar1 | H3 | H2 | 0.000 | |
H2 | Ar1 | H3 | 0.000 |