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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 | -1789.920237 |
| Energy at 298.15K | |
| HF Energy | -1788.333279 |
| Nuclear repulsion energy | 1310.902720 |
| 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 | 773 | 740 | 0.00 | |||
| 2 | A1 | 537 | 514 | 0.00 | |||
| 3 | A1 | 405 | 388 | 0.00 | |||
| 4 | A1 | 126 | 121 | 0.00 | |||
| 5 | B1 | 48 | 46 | 0.00 | |||
| 6 | B2 | 758 | 725 | 278.30 | |||
| 7 | B2 | 545 | 521 | 5.49 | |||
| 8 | B2 | 377 | 361 | 163.07 | |||
| 9 | E1 | 784 | 750 | 311.52 | |||
| 9 | E1 | 784 | 750 | 311.52 | |||
| 10 | E1 | 354 | 339 | 19.87 | |||
| 10 | E1 | 354 | 339 | 19.87 | |||
| 11 | E1 | 239 | 228 | 2.71 | |||
| 11 | E1 | 239 | 228 | 2.71 | |||
| 12 | E1 | 91 | 87 | 0.41 | |||
| 12 | E1 | 91 | 87 | 0.41 | |||
| 13 | E2 | 534 | 511 | 0.00 | |||
| 13 | E2 | 534 | 511 | 0.00 | |||
| 14 | E2 | 309 | 295 | 0.00 | |||
| 14 | E2 | 309 | 295 | 0.00 | |||
| 15 | E2 | 178 | 170 | 0.00 | |||
| 15 | E2 | 178 | 170 | 0.00 | |||
| 16 | E3 | 744 | 712 | 0.00 | |||
| 16 | E3 | 744 | 712 | 0.00 | |||
| 17 | E3 | 353 | 338 | 0.00 | |||
| 17 | E3 | 353 | 338 | 0.00 | |||
| 18 | E3 | 240 | 229 | 0.00 | |||
| 18 | E3 | 240 | 229 | 0.00 | |||
| 19 | E3 | 119 | 114 | 0.00 | |||
| 19 | E3 | 119 | 114 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03537 | 0.01742 | 0.01742 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.337 |
| S2 | 0.000 | 0.000 | -1.337 |
| F3 | 0.000 | 1.771 | 1.309 |
| F4 | -1.771 | 0.000 | 1.309 |
| F5 | 0.000 | -1.771 | 1.309 |
| F6 | 1.771 | 0.000 | 1.309 |
| F7 | 0.000 | 0.000 | 3.056 |
| F8 | 1.252 | 1.252 | -1.309 |
| F9 | 1.252 | -1.252 | -1.309 |
| F10 | -1.252 | -1.252 | -1.309 |
| F11 | -1.252 | 1.252 | -1.309 |
| F12 | 0.000 | 0.000 | -3.056 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.6739 | 1.7709 | 1.7709 | 1.7709 | 1.7709 | 1.7191 | 3.1836 | 3.1836 | 3.1836 | 3.1836 | 4.3929 | S2 | 2.6739 | 3.1836 | 3.1836 | 3.1836 | 3.1836 | 4.3929 | 1.7709 | 1.7709 | 1.7709 | 1.7709 | 1.7191 | F3 | 1.7709 | 3.1836 | 2.5042 | 3.5414 | 2.5042 | 2.4876 | 2.9476 | 4.1901 | 4.1901 | 2.9476 | 4.7103 | F4 | 1.7709 | 3.1836 | 2.5042 | 2.5042 | 3.5414 | 2.4876 | 4.1901 | 4.1901 | 2.9476 | 2.9476 | 4.7103 | F5 | 1.7709 | 3.1836 | 3.5414 | 2.5042 | 2.5042 | 2.4876 | 4.1901 | 2.9476 | 2.9476 | 4.1901 | 4.7103 | F6 | 1.7709 | 3.1836 | 2.5042 | 3.5414 | 2.5042 | 2.4876 | 2.9476 | 2.9476 | 4.1901 | 4.1901 | 4.7103 | F7 | 1.7191 | 4.3929 | 2.4876 | 2.4876 | 2.4876 | 2.4876 | 4.7103 | 4.7103 | 4.7103 | 4.7103 | 6.1120 | F8 | 3.1836 | 1.7709 | 2.9476 | 4.1901 | 4.1901 | 2.9476 | 4.7103 | 2.5042 | 3.5414 | 2.5042 | 2.4876 | F9 | 3.1836 | 1.7709 | 4.1901 | 4.1901 | 2.9476 | 2.9476 | 4.7103 | 2.5042 | 2.5042 | 3.5414 | 2.4876 | F10 | 3.1836 | 1.7709 | 4.1901 | 2.9476 | 2.9476 | 4.1901 | 4.7103 | 3.5414 | 2.5042 | 2.5042 | 2.4876 | F11 | 3.1836 | 1.7709 | 2.9476 | 2.9476 | 4.1901 | 4.1901 | 4.7103 | 2.5042 | 3.5414 | 2.5042 | 2.4876 | F12 | 4.3929 | 1.7191 | 4.7103 | 4.7103 | 4.7103 | 4.7103 | 6.1120 | 2.4876 | 2.4876 | 2.4876 | 2.4876 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.090 | S1 | S2 | F9 | 89.090 | |
| S1 | S2 | F10 | 89.090 | S1 | S2 | F11 | 89.090 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.090 | |
| S2 | S1 | F4 | 89.090 | S2 | S1 | F5 | 89.090 | |
| S2 | S1 | F6 | 89.090 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.986 | F3 | S1 | F5 | 178.180 | |
| F3 | S1 | F6 | 89.986 | F3 | S1 | F7 | 90.910 | |
| F4 | S1 | F5 | 89.986 | F4 | S1 | F6 | 178.180 | |
| F4 | S1 | F7 | 90.910 | F5 | S1 | F6 | 89.986 | |
| F5 | S1 | F7 | 90.910 | F6 | S1 | F7 | 90.910 | |
| F8 | S2 | F9 | 89.986 | F8 | S2 | F10 | 178.180 | |
| F8 | S2 | F11 | 89.986 | F8 | S2 | F12 | 90.910 | |
| F9 | S2 | F10 | 89.986 | F9 | S2 | F11 | 178.180 | |
| F9 | S2 | F12 | 90.910 | F10 | S2 | F11 | 89.986 | |
| F10 | S2 | F12 | 90.910 | F11 | S2 | F12 | 90.910 |