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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -372.940821 |
Energy at 298.15K | |
HF Energy | -372.096914 |
Nuclear repulsion energy | 63.220354 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3825 | 3825 | ||||
2 | A' | 1117 | 1117 | ||||
3 | A' | 585 | 585 |
A | B | C |
---|---|---|
20.73293 | 0.28098 | 0.27722 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.015 | 1.693 | 0.000 |
I2 | 0.015 | -0.292 | 0.000 |
H3 | -0.918 | 1.928 | 0.000 |
O1 | I2 | H3 | |
---|---|---|---|
O1 | 1.9845 | 0.9627 | I2 | 1.9845 | 2.4082 | H3 | 0.9627 | 2.4082 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
I2 | O1 | H3 | 104.156 |