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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 | -1789.882303 |
| Energy at 298.15K | |
| HF Energy | -1788.344662 |
| Nuclear repulsion energy | 1327.809511 |
| 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 | 803 | 774 | 0.00 | |||
| 2 | A1 | 569 | 549 | 0.00 | |||
| 3 | A1 | 436 | 420 | 0.00 | |||
| 4 | A1 | 152 | 147 | 0.00 | |||
| 5 | B1 | 60 | 58 | 0.00 | |||
| 6 | B2 | 772 | 744 | 340.14 | |||
| 7 | B2 | 565 | 544 | 12.17 | |||
| 8 | B2 | 368 | 354 | 360.81 | |||
| 9 | E1 | 839 | 808 | 306.46 | |||
| 9 | E1 | 839 | 808 | 306.46 | |||
| 10 | E1 | 369 | 356 | 29.57 | |||
| 10 | E1 | 369 | 356 | 29.57 | |||
| 11 | E1 | 254 | 245 | 3.49 | |||
| 11 | E1 | 254 | 245 | 3.49 | |||
| 12 | E1 | 104 | 100 | 0.52 | |||
| 12 | E1 | 104 | 100 | 0.52 | |||
| 13 | E2 | 564 | 543 | 0.00 | |||
| 13 | E2 | 564 | 543 | 0.00 | |||
| 14 | E2 | 323 | 311 | 0.00 | |||
| 14 | E2 | 323 | 311 | 0.00 | |||
| 15 | E2 | 196 | 189 | 0.00 | |||
| 15 | E2 | 196 | 189 | 0.00 | |||
| 16 | E3 | 800 | 771 | 0.00 | |||
| 16 | E3 | 800 | 771 | 0.00 | |||
| 17 | E3 | 368 | 355 | 0.00 | |||
| 17 | E3 | 368 | 355 | 0.00 | |||
| 18 | E3 | 255 | 246 | 0.00 | |||
| 18 | E3 | 255 | 246 | 0.00 | |||
| 19 | E3 | 138 | 133 | 0.00 | |||
| 19 | E3 | 138 | 133 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03605 | 0.01800 | 0.01800 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.300 |
| S2 | 0.000 | 0.000 | -1.300 |
| F3 | 0.000 | 1.754 | 1.278 |
| F4 | -1.754 | 0.000 | 1.278 |
| F5 | 0.000 | -1.754 | 1.278 |
| F6 | 1.754 | 0.000 | 1.278 |
| F7 | 0.000 | 0.000 | 3.018 |
| F8 | 1.240 | 1.240 | -1.278 |
| F9 | 1.240 | -1.240 | -1.278 |
| F10 | -1.240 | -1.240 | -1.278 |
| F11 | -1.240 | 1.240 | -1.278 |
| F12 | 0.000 | 0.000 | -3.018 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.6002 | 1.7543 | 1.7543 | 1.7543 | 1.7543 | 1.7179 | 3.1184 | 3.1184 | 3.1184 | 3.1184 | 4.3181 | S2 | 2.6002 | 3.1184 | 3.1184 | 3.1184 | 3.1184 | 4.3181 | 1.7543 | 1.7543 | 1.7543 | 1.7543 | 1.7179 | F3 | 1.7543 | 3.1184 | 2.4807 | 3.5083 | 2.4807 | 2.4706 | 2.8874 | 4.1280 | 4.1280 | 2.8874 | 4.6405 | F4 | 1.7543 | 3.1184 | 2.4807 | 2.4807 | 3.5083 | 2.4706 | 4.1280 | 4.1280 | 2.8874 | 2.8874 | 4.6405 | F5 | 1.7543 | 3.1184 | 3.5083 | 2.4807 | 2.4807 | 2.4706 | 4.1280 | 2.8874 | 2.8874 | 4.1280 | 4.6405 | F6 | 1.7543 | 3.1184 | 2.4807 | 3.5083 | 2.4807 | 2.4706 | 2.8874 | 2.8874 | 4.1280 | 4.1280 | 4.6405 | F7 | 1.7179 | 4.3181 | 2.4706 | 2.4706 | 2.4706 | 2.4706 | 4.6405 | 4.6405 | 4.6405 | 4.6405 | 6.0360 | F8 | 3.1184 | 1.7543 | 2.8874 | 4.1280 | 4.1280 | 2.8874 | 4.6405 | 2.4807 | 3.5083 | 2.4807 | 2.4706 | F9 | 3.1184 | 1.7543 | 4.1280 | 4.1280 | 2.8874 | 2.8874 | 4.6405 | 2.4807 | 2.4807 | 3.5083 | 2.4706 | F10 | 3.1184 | 1.7543 | 4.1280 | 2.8874 | 2.8874 | 4.1280 | 4.6405 | 3.5083 | 2.4807 | 2.4807 | 2.4706 | F11 | 3.1184 | 1.7543 | 2.8874 | 2.8874 | 4.1280 | 4.1280 | 4.6405 | 2.4807 | 3.5083 | 2.4807 | 2.4706 | F12 | 4.3181 | 1.7179 | 4.6405 | 4.6405 | 4.6405 | 4.6405 | 6.0360 | 2.4706 | 2.4706 | 2.4706 | 2.4706 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.283 | S1 | S2 | F9 | 89.283 | |
| S1 | S2 | F10 | 89.283 | S1 | S2 | F11 | 89.283 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.283 | |
| S2 | S1 | F4 | 89.283 | S2 | S1 | F5 | 89.283 | |
| S2 | S1 | F6 | 89.283 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.991 | F3 | S1 | F5 | 178.566 | |
| F3 | S1 | F6 | 89.991 | F3 | S1 | F7 | 90.717 | |
| F4 | S1 | F5 | 89.991 | F4 | S1 | F6 | 178.566 | |
| F4 | S1 | F7 | 90.717 | F5 | S1 | F6 | 89.991 | |
| F5 | S1 | F7 | 90.717 | F6 | S1 | F7 | 90.717 | |
| F8 | S2 | F9 | 89.991 | F8 | S2 | F10 | 178.566 | |
| F8 | S2 | F11 | 89.991 | F8 | S2 | F12 | 90.717 | |
| F9 | S2 | F10 | 89.991 | F9 | S2 | F11 | 178.566 | |
| F9 | S2 | F12 | 90.717 | F10 | S2 | F11 | 89.991 | |
| F10 | S2 | F12 | 90.717 | F11 | S2 | F12 | 90.717 |