| |
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 | D2D | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -513.076313 |
| Energy at 298.15K | -513.069206 |
| HF Energy | -511.237291 |
| Nuclear repulsion energy | 288.130145 |
| 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 | 1748 | 1748 | 0.00 | |||
| 2 | A1 | 807 | 807 | 0.00 | |||
| 3 | A1 | 429 | 429 | 0.00 | |||
| 4 | B1 | 176 | 176 | 0.00 | |||
| 5 | B2 | 2332 | 2332 | 1234.74 | |||
| 6 | B2 | 1151 | 1151 | 686.61 | |||
| 7 | B2 | 639 | 639 | 24.29 | |||
| 8 | E | 1432 | 1432 | 343.54 | |||
| 8 | E | 1432 | 1432 | 343.54 | |||
| 9 | E | 740 | 740 | 50.79 | |||
| 9 | E | 740 | 740 | 50.79 | |||
| 10 | E | 613 | 613 | 2.05 | |||
| 10 | E | 613 | 613 | 2.05 | |||
| 11 | E | 110 | 110 | 0.00 | |||
| 11 | E | 110 | 110 | 0.00 |
| A | B | C |
|---|---|---|
| 0.19133 | 0.04109 | 0.04109 |
Point Group is D2d
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.000 |
| C2 | 0.000 | 0.000 | 1.285 |
| C3 | 0.000 | 0.000 | -1.285 |
| F4 | 0.000 | 1.057 | 2.034 |
| F5 | 0.000 | -1.057 | 2.034 |
| F6 | 1.057 | 0.000 | -2.034 |
| F7 | -1.057 | 0.000 | -2.034 |
| C1 | C2 | C3 | F4 | F5 | F6 | F7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.2853 | 1.2853 | 2.2919 | 2.2919 | 2.2919 | 2.2919 | C2 | 1.2853 | 2.5707 | 1.2950 | 1.2950 | 3.4832 | 3.4832 | C3 | 1.2853 | 2.5707 | 3.4832 | 3.4832 | 1.2950 | 1.2950 | F4 | 2.2919 | 1.2950 | 3.4832 | 2.1138 | 4.3332 | 4.3332 | F5 | 2.2919 | 1.2950 | 3.4832 | 2.1138 | 4.3332 | 4.3332 | F6 | 2.2919 | 3.4832 | 1.2950 | 4.3332 | 4.3332 | 2.1138 | F7 | 2.2919 | 3.4832 | 1.2950 | 4.3332 | 4.3332 | 2.1138 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 125.297 | C1 | C2 | F5 | 125.297 | |
| C1 | C3 | F6 | 125.297 | C1 | C3 | F7 | 125.297 | |
| C2 | C1 | C3 | 180.000 | F4 | C2 | F5 | 109.406 | |
| F6 | C3 | F7 | 109.406 |