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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 | D4D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -1789.840147 |
| Energy at 298.15K | |
| HF Energy | -1788.347800 |
| Nuclear repulsion energy | 1329.401848 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 809 | 809 | 0.00 | |||
| 2 | A1 | 570 | 570 | 0.00 | |||
| 3 | A1 | 444 | 444 | 0.00 | |||
| 4 | A1 | 142 | 142 | 0.00 | |||
| 5 | B1 | 59 | 59 | 0.00 | |||
| 6 | B2 | 783 | 783 | 315.62 | |||
| 7 | B2 | 577 | 577 | 2.61 | |||
| 8 | B2 | 391 | 391 | 270.90 | |||
| 9 | E1 | 842 | 842 | 308.31 | |||
| 9 | E1 | 842 | 842 | 308.31 | |||
| 10 | E1 | 376 | 376 | 30.28 | |||
| 10 | E1 | 376 | 376 | 30.28 | |||
| 11 | E1 | 259 | 259 | 3.58 | |||
| 11 | E1 | 259 | 259 | 3.58 | |||
| 12 | E1 | 102 | 102 | 0.55 | |||
| 12 | E1 | 102 | 102 | 0.55 | |||
| 13 | E2 | 570 | 570 | 0.00 | |||
| 13 | E2 | 570 | 570 | 0.00 | |||
| 14 | E2 | 327 | 327 | 0.00 | |||
| 14 | E2 | 327 | 327 | 0.00 | |||
| 15 | E2 | 201 | 201 | 0.00 | |||
| 15 | E2 | 201 | 201 | 0.00 | |||
| 16 | E3 | 805 | 805 | 0.00 | |||
| 16 | E3 | 805 | 805 | 0.00 | |||
| 17 | E3 | 375 | 375 | 0.00 | |||
| 17 | E3 | 375 | 375 | 0.00 | |||
| 18 | E3 | 259 | 259 | 0.00 | |||
| 18 | E3 | 259 | 259 | 0.00 | |||
| 19 | E3 | 138 | 138 | 0.00 | |||
| 19 | E3 | 138 | 138 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03626 | 0.01798 | 0.01798 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.304 |
| S2 | 0.000 | 0.000 | -1.304 |
| F3 | 0.000 | 1.749 | 1.285 |
| F4 | -1.749 | 0.000 | 1.285 |
| F5 | 0.000 | -1.749 | 1.285 |
| F6 | 1.749 | 0.000 | 1.285 |
| F7 | 0.000 | 0.000 | 3.014 |
| F8 | 1.237 | 1.237 | -1.285 |
| F9 | 1.237 | -1.237 | -1.285 |
| F10 | -1.237 | -1.237 | -1.285 |
| F11 | -1.237 | 1.237 | -1.285 |
| F12 | 0.000 | 0.000 | -3.014 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.6073 | 1.7491 | 1.7491 | 1.7491 | 1.7491 | 1.7105 | 3.1245 | 3.1245 | 3.1245 | 3.1245 | 4.3179 | S2 | 2.6073 | 3.1245 | 3.1245 | 3.1245 | 3.1245 | 4.3179 | 1.7491 | 1.7491 | 1.7491 | 1.7491 | 1.7105 | F3 | 1.7491 | 3.1245 | 2.4735 | 3.4980 | 2.4735 | 2.4592 | 2.8985 | 4.1296 | 4.1296 | 2.8985 | 4.6417 | F4 | 1.7491 | 3.1245 | 2.4735 | 2.4735 | 3.4980 | 2.4592 | 4.1296 | 4.1296 | 2.8985 | 2.8985 | 4.6417 | F5 | 1.7491 | 3.1245 | 3.4980 | 2.4735 | 2.4735 | 2.4592 | 4.1296 | 2.8985 | 2.8985 | 4.1296 | 4.6417 | F6 | 1.7491 | 3.1245 | 2.4735 | 3.4980 | 2.4735 | 2.4592 | 2.8985 | 2.8985 | 4.1296 | 4.1296 | 4.6417 | F7 | 1.7105 | 4.3179 | 2.4592 | 2.4592 | 2.4592 | 2.4592 | 4.6417 | 4.6417 | 4.6417 | 4.6417 | 6.0284 | F8 | 3.1245 | 1.7491 | 2.8985 | 4.1296 | 4.1296 | 2.8985 | 4.6417 | 2.4735 | 3.4980 | 2.4735 | 2.4592 | F9 | 3.1245 | 1.7491 | 4.1296 | 4.1296 | 2.8985 | 2.8985 | 4.6417 | 2.4735 | 2.4735 | 3.4980 | 2.4592 | F10 | 3.1245 | 1.7491 | 4.1296 | 2.8985 | 2.8985 | 4.1296 | 4.6417 | 3.4980 | 2.4735 | 2.4735 | 2.4592 | F11 | 3.1245 | 1.7491 | 2.8985 | 2.8985 | 4.1296 | 4.1296 | 4.6417 | 2.4735 | 3.4980 | 2.4735 | 2.4592 | F12 | 4.3179 | 1.7105 | 4.6417 | 4.6417 | 4.6417 | 4.6417 | 6.0284 | 2.4592 | 2.4592 | 2.4592 | 2.4592 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.403 | S1 | S2 | F9 | 89.403 | |
| S1 | S2 | F10 | 89.403 | S1 | S2 | F11 | 89.403 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.403 | |
| S2 | S1 | F4 | 89.403 | S2 | S1 | F5 | 89.403 | |
| S2 | S1 | F6 | 89.403 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.994 | F3 | S1 | F5 | 178.806 | |
| F3 | S1 | F6 | 89.994 | F3 | S1 | F7 | 90.597 | |
| F4 | S1 | F5 | 89.994 | F4 | S1 | F6 | 178.806 | |
| F4 | S1 | F7 | 90.597 | F5 | S1 | F6 | 89.994 | |
| F5 | S1 | F7 | 90.597 | F6 | S1 | F7 | 90.597 | |
| F8 | S2 | F9 | 89.994 | F8 | S2 | F10 | 178.806 | |
| F8 | S2 | F11 | 89.994 | F8 | S2 | F12 | 90.597 | |
| F9 | S2 | F10 | 89.994 | F9 | S2 | F11 | 178.806 | |
| F9 | S2 | F12 | 90.597 | F10 | S2 | F11 | 89.994 | |
| F10 | S2 | F12 | 90.597 | F11 | S2 | F12 | 90.597 |