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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 | OH | 1A1G |
| hartrees | |
|---|---|
| Energy at 0K | -995.241128 |
| Energy at 298.15K | |
| HF Energy | -993.996938 |
| Nuclear repulsion energy | 552.064732 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1g | 736 | 692 | 0.00 | |||
| 2 | Eg | 631 | 594 | 0.00 | |||
| 2 | Eg | 631 | 594 | 0.00 | |||
| 3 | T1u | 943 | 887 | 445.83 | |||
| 3 | T1u | 943 | 887 | 445.83 | |||
| 3 | T1u | 943 | 887 | 445.83 | |||
| 4 | T1u | 575 | 540 | 29.62 | |||
| 4 | T1u | 575 | 540 | 29.62 | |||
| 4 | T1u | 575 | 540 | 29.62 | |||
| 5 | T2g | 484 | 455 | 0.00 | |||
| 5 | T2g | 484 | 455 | 0.00 | |||
| 5 | T2g | 484 | 455 | 0.00 | |||
| 6 | T2u | 320 | 301 | 0.00 | |||
| 6 | T2u | 320 | 301 | 0.00 | |||
| 6 | T2u | 320 | 301 | 0.00 |
| A | B | C |
|---|---|---|
| 0.08628 | 0.08628 | 0.08628 |
Point Group is Oh
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 0.000 |
| F2 | 0.000 | 0.000 | 1.603 |
| F3 | 0.000 | 1.603 | 0.000 |
| F4 | 1.603 | 0.000 | 0.000 |
| F5 | 0.000 | -1.603 | 0.000 |
| F6 | -1.603 | 0.000 | 0.000 |
| F7 | 0.000 | 0.000 | -1.603 |
| S1 | F2 | F3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| S1 | 1.6035 | 1.6035 | 1.6035 | 1.6035 | 1.6035 | 1.6035 | F2 | 1.6035 | 2.2676 | 2.2676 | 2.2676 | 2.2676 | 3.2069 | F3 | 1.6035 | 2.2676 | 2.2676 | 3.2069 | 2.2676 | 2.2676 | F4 | 1.6035 | 2.2676 | 2.2676 | 2.2676 | 3.2069 | 2.2676 | F5 | 1.6035 | 2.2676 | 3.2069 | 2.2676 | 2.2676 | 2.2676 | F6 | 1.6035 | 2.2676 | 2.2676 | 3.2069 | 2.2676 | 2.2676 | F7 | 1.6035 | 3.2069 | 2.2676 | 2.2676 | 2.2676 | 2.2676 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| F2 | S1 | F3 | 90.000 | F2 | S1 | F4 | 90.000 | |
| F2 | S1 | F5 | 90.000 | F2 | S1 | F6 | 90.000 | |
| F2 | S1 | F7 | 180.000 | F3 | S1 | F4 | 90.000 | |
| F3 | S1 | F5 | 180.000 | F3 | S1 | F6 | 90.000 | |
| F3 | S1 | F7 | 90.000 | F4 | S1 | F5 | 90.000 | |
| F4 | S1 | F6 | 180.000 | F4 | S1 | F7 | 90.000 | |
| F5 | S1 | F6 | 90.000 | F5 | S1 | F7 | 90.000 | |
| F6 | S1 | F7 | 90.000 |