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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 | -1789.493327 |
| Energy at 298.15K | |
| HF Energy | -1788.364042 |
| Nuclear repulsion energy | 1365.093094 |
| 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 | 907 | 850 | 0.00 | |||
| 2 | A1 | 644 | 604 | 0.00 | |||
| 3 | A1 | 505 | 474 | 0.00 | |||
| 4 | A1 | 189 | 177 | 0.00 | |||
| 5 | B1 | 78 | 74 | 0.00 | |||
| 6 | B2 | 856 | 802 | 481.22 | |||
| 7 | B2 | 631 | 592 | 14.41 | |||
| 8 | B2 | 418 | 392 | 463.14 | |||
| 9 | E1 | 945 | 886 | 436.24 | |||
| 9 | E1 | 945 | 886 | 436.24 | |||
| 10 | E1 | 419 | 393 | 41.72 | |||
| 10 | E1 | 419 | 393 | 41.72 | |||
| 11 | E1 | 296 | 277 | 4.53 | |||
| 11 | E1 | 296 | 277 | 4.53 | |||
| 12 | E1 | 127 | 119 | 0.73 | |||
| 12 | E1 | 127 | 119 | 0.73 | |||
| 13 | E2 | 630 | 591 | 0.00 | |||
| 13 | E2 | 630 | 591 | 0.00 | |||
| 14 | E2 | 365 | 342 | 0.00 | |||
| 14 | E2 | 365 | 342 | 0.00 | |||
| 15 | E2 | 239 | 224 | 0.00 | |||
| 15 | E2 | 239 | 224 | 0.00 | |||
| 16 | E3 | 896 | 840 | 0.00 | |||
| 16 | E3 | 896 | 840 | 0.00 | |||
| 17 | E3 | 420 | 393 | 0.00 | |||
| 17 | E3 | 420 | 393 | 0.00 | |||
| 18 | E3 | 297 | 278 | 0.00 | |||
| 18 | E3 | 297 | 278 | 0.00 | |||
| 19 | E3 | 175 | 164 | 0.00 | |||
| 19 | E3 | 175 | 164 | 0.00 |
| A | B | C |
|---|---|---|
| 0.03782 | 0.01916 | 0.01916 |
Point Group is D4d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.247 |
| S2 | 0.000 | 0.000 | -1.247 |
| F3 | 0.000 | 1.713 | 1.235 |
| F4 | -1.713 | 0.000 | 1.235 |
| F5 | 0.000 | -1.713 | 1.235 |
| F6 | 1.713 | 0.000 | 1.235 |
| F7 | 0.000 | 0.000 | 2.929 |
| F8 | 1.211 | 1.211 | -1.235 |
| F9 | 1.211 | -1.211 | -1.235 |
| F10 | -1.211 | -1.211 | -1.235 |
| F11 | -1.211 | 1.211 | -1.235 |
| F12 | 0.000 | 0.000 | -2.929 |
| S1 | S2 | F3 | F4 | F5 | F6 | F7 | F8 | F9 | F10 | F11 | F12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.4934 | 1.7126 | 1.7126 | 1.7126 | 1.7126 | 1.6824 | 3.0150 | 3.0150 | 3.0150 | 3.0150 | 4.1759 | S2 | 2.4934 | 3.0150 | 3.0150 | 3.0150 | 3.0150 | 4.1759 | 1.7126 | 1.7126 | 1.7126 | 1.7126 | 1.6824 | F3 | 1.7126 | 3.0150 | 2.4220 | 3.4252 | 2.4220 | 2.4092 | 2.7957 | 4.0139 | 4.0139 | 2.7957 | 4.5023 | F4 | 1.7126 | 3.0150 | 2.4220 | 2.4220 | 3.4252 | 2.4092 | 4.0139 | 4.0139 | 2.7957 | 2.7957 | 4.5023 | F5 | 1.7126 | 3.0150 | 3.4252 | 2.4220 | 2.4220 | 2.4092 | 4.0139 | 2.7957 | 2.7957 | 4.0139 | 4.5023 | F6 | 1.7126 | 3.0150 | 2.4220 | 3.4252 | 2.4220 | 2.4092 | 2.7957 | 2.7957 | 4.0139 | 4.0139 | 4.5023 | F7 | 1.6824 | 4.1759 | 2.4092 | 2.4092 | 2.4092 | 2.4092 | 4.5023 | 4.5023 | 4.5023 | 4.5023 | 5.8583 | F8 | 3.0150 | 1.7126 | 2.7957 | 4.0139 | 4.0139 | 2.7957 | 4.5023 | 2.4220 | 3.4252 | 2.4220 | 2.4092 | F9 | 3.0150 | 1.7126 | 4.0139 | 4.0139 | 2.7957 | 2.7957 | 4.5023 | 2.4220 | 2.4220 | 3.4252 | 2.4092 | F10 | 3.0150 | 1.7126 | 4.0139 | 2.7957 | 2.7957 | 4.0139 | 4.5023 | 3.4252 | 2.4220 | 2.4220 | 2.4092 | F11 | 3.0150 | 1.7126 | 2.7957 | 2.7957 | 4.0139 | 4.0139 | 4.5023 | 2.4220 | 3.4252 | 2.4220 | 2.4092 | F12 | 4.1759 | 1.6824 | 4.5023 | 4.5023 | 4.5023 | 4.5023 | 5.8583 | 2.4092 | 2.4092 | 2.4092 | 2.4092 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | F8 | 89.598 | S1 | S2 | F9 | 89.598 | |
| S1 | S2 | F10 | 89.598 | S1 | S2 | F11 | 89.598 | |
| S1 | S2 | F12 | 180.000 | S2 | S1 | F3 | 89.598 | |
| S2 | S1 | F4 | 89.598 | S2 | S1 | F5 | 89.598 | |
| S2 | S1 | F6 | 89.598 | S2 | S1 | F7 | 180.000 | |
| F3 | S1 | F4 | 89.997 | F3 | S1 | F5 | 179.196 | |
| F3 | S1 | F6 | 89.997 | F3 | S1 | F7 | 90.402 | |
| F4 | S1 | F5 | 89.997 | F4 | S1 | F6 | 179.196 | |
| F4 | S1 | F7 | 90.402 | F5 | S1 | F6 | 89.997 | |
| F5 | S1 | F7 | 90.402 | F6 | S1 | F7 | 90.402 | |
| F8 | S2 | F9 | 89.997 | F8 | S2 | F10 | 179.196 | |
| F8 | S2 | F11 | 89.997 | F8 | S2 | F12 | 90.402 | |
| F9 | S2 | F10 | 89.997 | F9 | S2 | F11 | 179.196 | |
| F9 | S2 | F12 | 90.402 | F10 | S2 | F11 | 89.997 | |
| F10 | S2 | F12 | 90.402 | F11 | S2 | F12 | 90.402 |