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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 | -475.695260 |
| Energy at 298.15K | -475.699316 |
| HF Energy | -474.671452 |
| Nuclear repulsion energy | 266.275014 |
| 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 | 3145 | 3009 | 0.00 | |||
| 2 | Ag | 1518 | 1452 | 0.00 | |||
| 3 | Ag | 1199 | 1147 | 0.00 | |||
| 4 | Ag | 1138 | 1089 | 0.00 | |||
| 5 | Ag | 640 | 612 | 0.00 | |||
| 6 | Ag | 369 | 353 | 0.00 | |||
| 7 | Au | 1393 | 1333 | 85.10 | |||
| 8 | Au | 1222 | 1169 | 349.90 | |||
| 9 | Au | 206 | 197 | 2.88 | |||
| 10 | Au | 85 | 82 | 2.36 | |||
| 11 | Bg | 1420 | 1359 | 0.00 | |||
| 12 | Bg | 1193 | 1142 | 0.00 | |||
| 13 | Bg | 494 | 473 | 0.00 | |||
| 14 | Bu | 3155 | 3018 | 58.80 | |||
| 15 | Bu | 1339 | 1281 | 44.63 | |||
| 16 | Bu | 1176 | 1125 | 233.49 | |||
| 17 | Bu | 556 | 532 | 11.39 | |||
| 18 | Bu | 413 | 395 | 51.75 |
| A | B | C |
|---|---|---|
| 0.17036 | 0.10516 | 0.06885 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.244 | 0.722 | 0.000 |
| C2 | 0.244 | -0.722 | 0.000 |
| H3 | -1.345 | 0.776 | 0.000 |
| H4 | 1.345 | -0.776 | 0.000 |
| F5 | 0.244 | 1.343 | 1.099 |
| F6 | 0.244 | 1.343 | -1.099 |
| F7 | -0.244 | -1.343 | 1.099 |
| F8 | -0.244 | -1.343 | -1.099 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5234 | 1.1026 | 2.1838 | 1.3533 | 1.3533 | 2.3384 | 2.3384 | C2 | 1.5234 | 2.1838 | 1.1026 | 2.3384 | 2.3384 | 1.3533 | 1.3533 | H3 | 1.1026 | 2.1838 | 3.1062 | 2.0137 | 2.0137 | 2.6284 | 2.6284 | H4 | 2.1838 | 1.1026 | 3.1062 | 2.6284 | 2.6284 | 2.0137 | 2.0137 | F5 | 1.3533 | 2.3384 | 2.0137 | 2.6284 | 2.1976 | 2.7293 | 3.5041 | F6 | 1.3533 | 2.3384 | 2.0137 | 2.6284 | 2.1976 | 3.5041 | 2.7293 | F7 | 2.3384 | 1.3533 | 2.6284 | 2.0137 | 2.7293 | 3.5041 | 2.1976 | F8 | 2.3384 | 1.3533 | 2.6284 | 2.0137 | 3.5041 | 2.7293 | 2.1976 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 111.519 | C1 | C2 | F7 | 108.611 | |
| C1 | C2 | F8 | 108.611 | C2 | C1 | H3 | 111.519 | |
| C2 | C1 | F5 | 108.611 | C2 | C1 | F6 | 108.611 | |
| H3 | C1 | F5 | 109.733 | H3 | C1 | F6 | 109.733 | |
| H4 | C2 | F7 | 109.733 | H4 | C2 | F8 | 109.733 | |
| F5 | C1 | F6 | 108.571 | F7 | C2 | F8 | 108.571 |