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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 | -1792.122638 |
| Energy at 298.15K | |
| HF Energy | -1789.470392 |
| Nuclear repulsion energy | 1463.995782 |
| 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 | 929 | 880 | 0.00 | |||
| 2 | A1 | 691 | 655 | 0.00 | |||
| 3 | A1 | 628 | 595 | 0.00 | |||
| 4 | A1 | 245 | 232 | 0.00 | |||
| 5 | B1 | 104 | 99 | 0.00 | |||
| 6 | B2 | 836 | 792 | 682.33 | |||
| 7 | B2 | 674 | 639 | 12.97 | |||
| 8 | B2 | 542 | 513 | 266.00 | |||
| 9 | E1 | 971 | 920 | 704.69 | |||
| 9 | E1 | 971 | 920 | 704.69 | |||
| 10 | E1 | 564 | 534 | 24.69 | |||
| 10 | E1 | 564 | 534 | 24.69 | |||
| 11 | E1 | 412 | 391 | 2.27 | |||
| 11 | E1 | 412 | 391 | 2.27 | |||
| 12 | E1 | 179 | 170 | 0.50 | |||
| 12 | E1 | 179 | 170 | 0.50 | |||
| 13 | E2 | 635 | 602 | 0.00 | |||
| 13 | E2 | 635 | 602 | 0.00 | |||
| 14 | E2 | 499 | 473 | 0.00 | |||
| 14 | E2 | 499 | 473 | 0.00 | |||
| 15 | E2 | 337 | 319 | 0.00 | |||
| 15 | E2 | 337 | 319 | 0.00 | |||
| 16 | E3 | 900 | 853 | 0.00 | |||
| 16 | E3 | 900 | 853 | 0.00 | |||
| 17 | E3 | 573 | 543 | 0.00 | |||
| 17 | E3 | 573 | 543 | 0.00 | |||
| 18 | E3 | 421 | 399 | 0.00 | |||
| 18 | E3 | 421 | 399 | 0.00 | |||
| 19 | E3 | 250 | 237 | 0.00 | |||
| 19 | E3 | 250 | 237 | 0.00 |
| A | B | C |
|---|---|---|
| 0.04358 | 0.02200 | 0.02200 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.153 |
| S2 | 0.000 | 0.000 | -1.153 |
| F3 | 0.000 | 1.595 | 1.158 |
| F4 | -1.595 | 0.000 | 1.158 |
| F5 | 0.000 | -1.595 | 1.158 |
| F6 | 1.595 | 0.000 | 1.158 |
| F7 | 0.000 | 0.000 | 2.735 |
| F8 | 1.128 | 1.128 | -1.158 |
| F9 | 1.128 | -1.128 | -1.158 |
| F10 | -1.128 | -1.128 | -1.158 |
| F11 | -1.128 | 1.128 | -1.158 |
| F12 | 0.000 | 0.000 | -2.735 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.3052 | 1.5953 | 1.5953 | 1.5953 | 1.5953 | 1.5819 | 2.8077 | 2.8077 | 2.8077 | 2.8077 | 3.8871 | S2 | 2.3052 | 2.8077 | 2.8077 | 2.8077 | 2.8077 | 3.8871 | 1.5953 | 1.5953 | 1.5953 | 1.5953 | 1.5819 | F3 | 1.5953 | 2.8077 | 2.2561 | 3.1906 | 2.2561 | 2.2429 | 2.6180 | 3.7486 | 3.7486 | 2.6180 | 4.2066 | F4 | 1.5953 | 2.8077 | 2.2561 | 2.2561 | 3.1906 | 2.2429 | 3.7486 | 3.7486 | 2.6180 | 2.6180 | 4.2066 | F5 | 1.5953 | 2.8077 | 3.1906 | 2.2561 | 2.2561 | 2.2429 | 3.7486 | 2.6180 | 2.6180 | 3.7486 | 4.2066 | F6 | 1.5953 | 2.8077 | 2.2561 | 3.1906 | 2.2561 | 2.2429 | 2.6180 | 2.6180 | 3.7486 | 3.7486 | 4.2066 | F7 | 1.5819 | 3.8871 | 2.2429 | 2.2429 | 2.2429 | 2.2429 | 4.2066 | 4.2066 | 4.2066 | 4.2066 | 5.4690 | F8 | 2.8077 | 1.5953 | 2.6180 | 3.7486 | 3.7486 | 2.6180 | 4.2066 | 2.2561 | 3.1906 | 2.2561 | 2.2429 | F9 | 2.8077 | 1.5953 | 3.7486 | 3.7486 | 2.6180 | 2.6180 | 4.2066 | 2.2561 | 2.2561 | 3.1906 | 2.2429 | F10 | 2.8077 | 1.5953 | 3.7486 | 2.6180 | 2.6180 | 3.7486 | 4.2066 | 3.1906 | 2.2561 | 2.2561 | 2.2429 | F11 | 2.8077 | 1.5953 | 2.6180 | 2.6180 | 3.7486 | 3.7486 | 4.2066 | 2.2561 | 3.1906 | 2.2561 | 2.2429 | F12 | 3.8871 | 1.5819 | 4.2066 | 4.2066 | 4.2066 | 4.2066 | 5.4690 | 2.2429 | 2.2429 | 2.2429 | 2.2429 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 90.191 | S1 | S2 | F9 | 90.191 | |
| S1 | S2 | F10 | 90.191 | S1 | S2 | F11 | 90.191 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 90.191 | |
| S2 | S1 | F4 | 90.191 | S2 | S1 | F5 | 90.191 | |
| S2 | S1 | F6 | 90.191 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.999 | F3 | S1 | F5 | 179.619 | |
| F3 | S1 | F6 | 89.999 | F3 | S1 | F7 | 89.809 | |
| F4 | S1 | F5 | 89.999 | F4 | S1 | F6 | 179.619 | |
| F4 | S1 | F7 | 89.809 | F5 | S1 | F6 | 89.999 | |
| F5 | S1 | F7 | 89.809 | F6 | S1 | F7 | 89.809 | |
| F8 | S2 | F9 | 89.999 | F8 | S2 | F10 | 179.619 | |
| F8 | S2 | F11 | 89.999 | F8 | S2 | F12 | 89.809 | |
| F9 | S2 | F10 | 89.999 | F9 | S2 | F11 | 179.619 | |
| F9 | S2 | F12 | 89.809 | F10 | S2 | F11 | 89.999 | |
| F10 | S2 | F12 | 89.809 | F11 | S2 | F12 | 89.809 |