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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -475.444002 |
| Energy at 298.15K | -475.448147 |
| HF Energy | -474.646662 |
| Nuclear repulsion energy | 268.161559 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | Ag | 3275 | 3025 | 0.00 | |||
| 2 | Ag | 1598 | 1476 | 0.00 | |||
| 3 | Ag | 1250 | 1155 | 0.00 | |||
| 4 | Ag | 1195 | 1104 | 0.00 | |||
| 5 | Ag | 658 | 608 | 0.00 | |||
| 6 | Ag | 378 | 349 | 0.00 | |||
| 7 | Au | 1472 | 1360 | 78.77 | |||
| 8 | Au | 1270 | 1173 | 362.75 | |||
| 9 | Au | 212 | 196 | 2.68 | |||
| 10 | Au | 95 | 87 | 2.80 | |||
| 11 | Bg | 1503 | 1388 | 0.00 | |||
| 12 | Bg | 1239 | 1144 | 0.00 | |||
| 13 | Bg | 516 | 477 | 0.00 | |||
| 14 | Bu | 3285 | 3034 | 50.44 | |||
| 15 | Bu | 1407 | 1300 | 41.63 | |||
| 16 | Bu | 1224 | 1131 | 240.09 | |||
| 17 | Bu | 562 | 519 | 12.46 | |||
| 18 | Bu | 436 | 403 | 57.07 |
| A | B | C |
|---|---|---|
| 0.17191 | 0.10722 | 0.06993 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.245 | 0.713 | 0.000 |
| C2 | 0.245 | -0.713 | 0.000 |
| H3 | -1.327 | 0.772 | 0.000 |
| H4 | 1.327 | -0.772 | 0.000 |
| F5 | 0.245 | 1.329 | 1.094 |
| F6 | 0.245 | 1.329 | -1.094 |
| F7 | -0.245 | -1.329 | 1.094 |
| F8 | -0.245 | -1.329 | -1.094 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5077 | 1.0842 | 2.1625 | 1.3476 | 1.3476 | 2.3169 | 2.3169 | C2 | 1.5077 | 2.1625 | 1.0842 | 2.3169 | 2.3169 | 1.3476 | 1.3476 | H3 | 1.0842 | 2.1625 | 3.0710 | 1.9945 | 1.9945 | 2.6048 | 2.6048 | H4 | 2.1625 | 1.0842 | 3.0710 | 2.6048 | 2.6048 | 1.9945 | 1.9945 | F5 | 1.3476 | 2.3169 | 1.9945 | 2.6048 | 2.1880 | 2.7033 | 3.4778 | F6 | 1.3476 | 2.3169 | 1.9945 | 2.6048 | 2.1880 | 3.4778 | 2.7033 | F7 | 2.3169 | 1.3476 | 2.6048 | 1.9945 | 2.7033 | 3.4778 | 2.1880 | F8 | 2.3169 | 1.3476 | 2.6048 | 1.9945 | 3.4778 | 2.7033 | 2.1880 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.061 | C1 | C2 | F7 | 108.346 | |
| C1 | C2 | F8 | 108.346 | C2 | C1 | H3 | 112.061 | |
| C2 | C1 | F5 | 108.346 | C2 | C1 | F6 | 108.346 | |
| H3 | C1 | F5 | 109.730 | H3 | C1 | F6 | 109.730 | |
| H4 | C2 | F7 | 109.730 | H4 | C2 | F8 | 109.730 | |
| F5 | C1 | F6 | 108.546 | F7 | C2 | F8 | 108.546 |