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 | -399.118858 |
Energy at 298.15K | -399.119208 |
HF Energy | -398.651821 |
Nuclear repulsion energy | 76.687127 |
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 | 559 | 538 | ||||
2 | Σu | 871 | 838 | ||||
3 | Πu | 157 | 151 | ||||
3 | Πu | 157 | 151 |
B |
---|
0.14164 |
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 | 1.770 |
F3 | 0.000 | 0.000 | -1.770 |
Mg1 | F2 | F3 | |
---|---|---|---|
Mg1 | 1.7698 | 1.7698 | F2 | 1.7698 | 3.5396 | F3 | 1.7698 | 3.5396 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | Mg1 | F3 | 180.000 |