Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -528.183886 |
Energy at 298.15K | -528.183785 |
HF Energy | -527.946020 |
Nuclear repulsion energy | 5.848181 |
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 | 4525 | 4297 | 0.18 | |||
2 | Σ | 60 | 57 | 0.01 | |||
3 | Π | 85 | 81 | 0.03 | |||
3 | Π | 85 | 81 | 0.03 |
B |
---|
0.61859 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ar1 | 0.000 | 0.000 | 0.375 |
H2 | 0.000 | 0.000 | -3.006 |
H3 | 0.000 | 0.000 | -3.743 |
Ar1 | H2 | H3 | |
---|---|---|---|
Ar1 | 3.3810 | 4.1181 | H2 | 3.3810 | 0.7371 | H3 | 4.1181 | 0.7371 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ar1 | H2 | H3 | 180.000 | Ar1 | H3 | H2 | 0.000 | |
H2 | Ar1 | H3 | 0.000 |