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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 | -1780.953830 |
| Energy at 298.15K | |
| HF Energy | -1779.522108 |
| Nuclear repulsion energy | 1387.809061 |
| 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 | 937 | 908 | 0.00 | |||
| 2 | A1 | 643 | 623 | 0.00 | |||
| 3 | A1 | 516 | 500 | 0.00 | |||
| 4 | A1 | 172 | 167 | 0.00 | |||
| 5 | B1 | 50 | 49 | 0.00 | |||
| 6 | B2 | 885 | 858 | 401.13 | |||
| 7 | B2 | 631 | 612 | 18.02 | |||
| 8 | B2 | 420 | 407 | 431.54 | |||
| 9 | E1 | 952 | 923 | 361.31 | |||
| 9 | E1 | 952 | 923 | 361.31 | |||
| 10 | E1 | 426 | 413 | 39.07 | |||
| 10 | E1 | 426 | 413 | 39.07 | |||
| 11 | E1 | 287 | 278 | 5.40 | |||
| 11 | E1 | 287 | 278 | 5.40 | |||
| 12 | E1 | 97 | 94 | 0.89 | |||
| 12 | E1 | 97 | 94 | 0.89 | |||
| 13 | E2 | 644 | 624 | 0.00 | |||
| 13 | E2 | 644 | 624 | 0.00 | |||
| 14 | E2 | 362 | 351 | 0.00 | |||
| 14 | E2 | 362 | 351 | 0.00 | |||
| 15 | E2 | 221 | 215 | 0.00 | |||
| 15 | E2 | 221 | 215 | 0.00 | |||
| 16 | E3 | 901 | 874 | 0.00 | |||
| 16 | E3 | 901 | 874 | 0.00 | |||
| 17 | E3 | 422 | 409 | 0.00 | |||
| 17 | E3 | 422 | 409 | 0.00 | |||
| 18 | E3 | 286 | 278 | 0.00 | |||
| 18 | E3 | 286 | 278 | 0.00 | |||
| 19 | E3 | 139 | 135 | 0.00 | |||
| 19 | E3 | 139 | 135 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03937 | 0.01967 | 0.01967 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.245 |
| S2 | 0.000 | 0.000 | -1.245 |
| F3 | 0.000 | 1.679 | 1.223 |
| F4 | -1.679 | 0.000 | 1.223 |
| F5 | 0.000 | -1.679 | 1.223 |
| F6 | 1.679 | 0.000 | 1.223 |
| F7 | 0.000 | 0.000 | 2.886 |
| F8 | 1.187 | 1.187 | -1.223 |
| F9 | 1.187 | -1.187 | -1.223 |
| F10 | -1.187 | -1.187 | -1.223 |
| F11 | -1.187 | 1.187 | -1.223 |
| F12 | 0.000 | 0.000 | -2.886 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.4899 | 1.6787 | 1.6787 | 1.6787 | 1.6787 | 1.6413 | 2.9846 | 2.9846 | 2.9846 | 2.9846 | 4.1312 | S2 | 2.4899 | 2.9846 | 2.9846 | 2.9846 | 2.9846 | 4.1312 | 1.6787 | 1.6787 | 1.6787 | 1.6787 | 1.6413 | F3 | 1.6787 | 2.9846 | 2.3738 | 3.3570 | 2.3738 | 2.3631 | 2.7627 | 3.9499 | 3.9499 | 2.7627 | 4.4388 | F4 | 1.6787 | 2.9846 | 2.3738 | 2.3738 | 3.3570 | 2.3631 | 3.9499 | 3.9499 | 2.7627 | 2.7627 | 4.4388 | F5 | 1.6787 | 2.9846 | 3.3570 | 2.3738 | 2.3738 | 2.3631 | 3.9499 | 2.7627 | 2.7627 | 3.9499 | 4.4388 | F6 | 1.6787 | 2.9846 | 2.3738 | 3.3570 | 2.3738 | 2.3631 | 2.7627 | 2.7627 | 3.9499 | 3.9499 | 4.4388 | F7 | 1.6413 | 4.1312 | 2.3631 | 2.3631 | 2.3631 | 2.3631 | 4.4388 | 4.4388 | 4.4388 | 4.4388 | 5.7726 | F8 | 2.9846 | 1.6787 | 2.7627 | 3.9499 | 3.9499 | 2.7627 | 4.4388 | 2.3738 | 3.3570 | 2.3738 | 2.3631 | F9 | 2.9846 | 1.6787 | 3.9499 | 3.9499 | 2.7627 | 2.7627 | 4.4388 | 2.3738 | 2.3738 | 3.3570 | 2.3631 | F10 | 2.9846 | 1.6787 | 3.9499 | 2.7627 | 2.7627 | 3.9499 | 4.4388 | 3.3570 | 2.3738 | 2.3738 | 2.3631 | F11 | 2.9846 | 1.6787 | 2.7627 | 2.7627 | 3.9499 | 3.9499 | 4.4388 | 2.3738 | 3.3570 | 2.3738 | 2.3631 | F12 | 4.1312 | 1.6413 | 4.4388 | 4.4388 | 4.4388 | 4.4388 | 5.7726 | 2.3631 | 2.3631 | 2.3631 | 2.3631 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.248 | S1 | S2 | F9 | 89.248 | |
| S1 | S2 | F10 | 89.248 | S1 | S2 | F11 | 89.248 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.248 | |
| S2 | S1 | F4 | 89.248 | S2 | S1 | F5 | 89.248 | |
| S2 | S1 | F6 | 89.248 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.990 | F3 | S1 | F5 | 178.496 | |
| F3 | S1 | F6 | 89.990 | F3 | S1 | F7 | 90.752 | |
| F4 | S1 | F5 | 89.990 | F4 | S1 | F6 | 178.496 | |
| F4 | S1 | F7 | 90.752 | F5 | S1 | F6 | 89.990 | |
| F5 | S1 | F7 | 90.752 | F6 | S1 | F7 | 90.752 | |
| F8 | S2 | F9 | 89.990 | F8 | S2 | F10 | 178.496 | |
| F8 | S2 | F11 | 89.990 | F8 | S2 | F12 | 90.752 | |
| F9 | S2 | F10 | 89.990 | F9 | S2 | F11 | 178.496 | |
| F9 | S2 | F12 | 90.752 | F10 | S2 | F11 | 89.990 | |
| F10 | S2 | F12 | 90.752 | F11 | S2 | F12 | 90.752 |