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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 | -1791.150295 |
| Energy at 298.15K | |
| HF Energy | -1789.051619 |
| Nuclear repulsion energy | 1462.895579 |
| 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 | 943 | 883 | 0.00 | |||
| 2 | A1 | 700 | 655 | 0.00 | |||
| 3 | A1 | 611 | 572 | 0.00 | |||
| 4 | A1 | 260 | 243 | 0.00 | |||
| 5 | B1 | 122 | 114 | 0.00 | |||
| 6 | B2 | 855 | 801 | 589.13 | |||
| 7 | B2 | 678 | 635 | 1.80 | |||
| 8 | B2 | 536 | 502 | 233.90 | |||
| 9 | E1 | 986 | 923 | 606.40 | |||
| 9 | E1 | 986 | 923 | 606.40 | |||
| 10 | E1 | 533 | 499 | 20.84 | |||
| 10 | E1 | 533 | 499 | 20.84 | |||
| 11 | E1 | 395 | 370 | 2.93 | |||
| 11 | E1 | 395 | 370 | 2.93 | |||
| 12 | E1 | 186 | 174 | 0.37 | |||
| 12 | E1 | 186 | 174 | 0.37 | |||
| 13 | E2 | 652 | 610 | 0.00 | |||
| 13 | E2 | 652 | 610 | 0.00 | |||
| 14 | E2 | 474 | 444 | 0.00 | |||
| 14 | E2 | 474 | 444 | 0.00 | |||
| 15 | E2 | 328 | 308 | 0.00 | |||
| 15 | E2 | 328 | 308 | 0.00 | |||
| 16 | E3 | 913 | 855 | 0.00 | |||
| 16 | E3 | 913 | 855 | 0.00 | |||
| 17 | E3 | 541 | 507 | 0.00 | |||
| 17 | E3 | 541 | 507 | 0.00 | |||
| 18 | E3 | 398 | 373 | 0.00 | |||
| 18 | E3 | 398 | 373 | 0.00 | |||
| 19 | E3 | 248 | 233 | 0.00 | |||
| 19 | E3 | 248 | 233 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04276 | 0.02230 | 0.02230 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.129 |
| S2 | 0.000 | 0.000 | -1.129 |
| F3 | 0.000 | 1.610 | 1.134 |
| F4 | -1.610 | 0.000 | 1.134 |
| F5 | 0.000 | -1.610 | 1.134 |
| F6 | 1.610 | 0.000 | 1.134 |
| F7 | 0.000 | 0.000 | 2.724 |
| F8 | 1.139 | 1.139 | -1.134 |
| F9 | 1.139 | -1.139 | -1.134 |
| F10 | -1.139 | -1.139 | -1.134 |
| F11 | -1.139 | 1.139 | -1.134 |
| F12 | 0.000 | 0.000 | -2.724 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.2573 | 1.6105 | 1.6105 | 1.6105 | 1.6105 | 1.5950 | 2.7772 | 2.7772 | 2.7772 | 2.7772 | 3.8522 | S2 | 2.2573 | 2.7772 | 2.7772 | 2.7772 | 2.7772 | 3.8522 | 1.6105 | 1.6105 | 1.6105 | 1.6105 | 1.5950 | F3 | 1.6105 | 2.7772 | 2.2775 | 3.2209 | 2.2775 | 2.2629 | 2.5811 | 3.7414 | 3.7414 | 2.5811 | 4.1802 | F4 | 1.6105 | 2.7772 | 2.2775 | 2.2775 | 3.2209 | 2.2629 | 3.7414 | 3.7414 | 2.5811 | 2.5811 | 4.1802 | F5 | 1.6105 | 2.7772 | 3.2209 | 2.2775 | 2.2775 | 2.2629 | 3.7414 | 2.5811 | 2.5811 | 3.7414 | 4.1802 | F6 | 1.6105 | 2.7772 | 2.2775 | 3.2209 | 2.2775 | 2.2629 | 2.5811 | 2.5811 | 3.7414 | 3.7414 | 4.1802 | F7 | 1.5950 | 3.8522 | 2.2629 | 2.2629 | 2.2629 | 2.2629 | 4.1802 | 4.1802 | 4.1802 | 4.1802 | 5.4472 | F8 | 2.7772 | 1.6105 | 2.5811 | 3.7414 | 3.7414 | 2.5811 | 4.1802 | 2.2775 | 3.2209 | 2.2775 | 2.2629 | F9 | 2.7772 | 1.6105 | 3.7414 | 3.7414 | 2.5811 | 2.5811 | 4.1802 | 2.2775 | 2.2775 | 3.2209 | 2.2629 | F10 | 2.7772 | 1.6105 | 3.7414 | 2.5811 | 2.5811 | 3.7414 | 4.1802 | 3.2209 | 2.2775 | 2.2775 | 2.2629 | F11 | 2.7772 | 1.6105 | 2.5811 | 2.5811 | 3.7414 | 3.7414 | 4.1802 | 2.2775 | 3.2209 | 2.2775 | 2.2629 | F12 | 3.8522 | 1.5950 | 4.1802 | 4.1802 | 4.1802 | 4.1802 | 5.4472 | 2.2629 | 2.2629 | 2.2629 | 2.2629 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.188 | S1 | S2 | F9 | 90.188 | |
| S1 | S2 | F10 | 90.188 | S1 | S2 | F11 | 90.188 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.188 | |
| S2 | S1 | F4 | 90.188 | S2 | S1 | F5 | 90.188 | |
| S2 | S1 | F6 | 90.188 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.624 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.812 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.624 | |
| F4 | S1 | F7 | 89.812 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.812 | F6 | S1 | F7 | 89.812 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.624 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.812 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.624 | |
| F9 | S2 | F12 | 89.812 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.812 | F11 | S2 | F12 | 89.812 |