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 |
---|
hartrees | |
---|---|
Energy at 0K | |
Energy at 298.15K | 0.031600 |
Nuclear repulsion energy | 10.216534 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 255 | 243 | 0.00 |
B |
---|
0.04125 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
I1 | 0.000 | 0.000 | 1.269 |
I2 | 0.000 | 0.000 | -1.269 |
I1 | I2 | |
---|---|---|
I1 | 2.5380 | I2 | 2.5380 |