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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -398.993042 |
Energy at 298.15K | -398.993364 |
HF Energy | -398.601943 |
Nuclear repulsion energy | 77.748052 |
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 | 590 | 566 | ||||
2 | Σu | 928 | 890 | ||||
3 | Πu | 142 | 136 | ||||
3 | Πu | 142 | 136 |
B |
---|
0.14559 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Mg1 | 0.000 | 0.000 | 0.000 |
F2 | 0.000 | 0.000 | 1.746 |
F3 | 0.000 | 0.000 | -1.746 |
Mg1 | F2 | F3 | |
---|---|---|---|
Mg1 | 1.7456 | 1.7456 | F2 | 1.7456 | 3.4913 | F3 | 1.7456 | 3.4913 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Mg1 | F3 | 180.000 |