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 | -6963.139554 |
Energy at 298.15K | |
HF Energy | -6962.892832 |
Nuclear repulsion energy | 124.977031 |
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' | 3435 | 3286 | 22.66 | |||
2 | A' | 1144 | 1094 | 45.92 | |||
3 | A' | 584 | 558 | 0.82 |
A | B | C |
---|---|---|
19.35526 | 0.26343 | 0.25989 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
O1 | 0.016 | 1.747 | 0.000 |
I2 | 0.016 | -0.302 | 0.000 |
H3 | -0.951 | 2.002 | 0.000 |
O1 | I2 | H3 | |
---|---|---|---|
O1 | 2.0488 | 0.9994 | I2 | 2.0488 | 2.4979 | H3 | 0.9994 | 2.4979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
I2 | O1 | H3 | 104.758 |