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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 | -475.946309 |
| Energy at 298.15K | -475.950384 |
| HF Energy | -474.837326 |
| Nuclear repulsion energy | 266.541364 |
| 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 | 3154 | 3010 | 0.00 | |||
| 2 | Ag | 1520 | 1450 | 0.00 | |||
| 3 | Ag | 1193 | 1139 | 0.00 | |||
| 4 | Ag | 1141 | 1089 | 0.00 | |||
| 5 | Ag | 643 | 614 | 0.00 | |||
| 6 | Ag | 368 | 351 | 0.00 | |||
| 7 | Au | 1409 | 1345 | 44.29 | |||
| 8 | Au | 1196 | 1141 | 401.49 | |||
| 9 | Au | 210 | 200 | 2.95 | |||
| 10 | Au | 84 | 80 | 2.78 | |||
| 11 | Bg | 1442 | 1376 | 0.00 | |||
| 12 | Bg | 1168 | 1114 | 0.00 | |||
| 13 | Bg | 495 | 472 | 0.00 | |||
| 14 | Bu | 3165 | 3020 | 40.53 | |||
| 15 | Bu | 1368 | 1306 | 35.50 | |||
| 16 | Bu | 1168 | 1114 | 234.40 | |||
| 17 | Bu | 558 | 533 | 11.29 | |||
| 18 | Bu | 428 | 408 | 56.39 |
| A | B | C |
|---|---|---|
| 0.17140 | 0.10485 | 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 | -1.333 | 0.785 | 0.000 |
| H4 | 1.333 | -0.785 | 0.000 |
| F5 | 0.244 | 1.345 | 1.096 |
| F6 | 0.244 | 1.345 | -1.096 |
| F7 | -0.244 | -1.345 | 1.096 |
| F8 | -0.244 | -1.345 | -1.096 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5253 | 1.0901 | 2.1819 | 1.3515 | 1.3515 | 2.3396 | 2.3396 | C2 | 1.5253 | 2.1819 | 1.0901 | 2.3396 | 2.3396 | 1.3515 | 1.3515 | H3 | 1.0901 | 2.1819 | 3.0938 | 2.0002 | 2.0002 | 2.6310 | 2.6310 | H4 | 2.1819 | 1.0901 | 3.0938 | 2.6310 | 2.6310 | 2.0002 | 2.0002 | F5 | 1.3515 | 2.3396 | 2.0002 | 2.6310 | 2.1911 | 2.7338 | 3.5035 | F6 | 1.3515 | 2.3396 | 2.0002 | 2.6310 | 2.1911 | 3.5035 | 2.7338 | F7 | 2.3396 | 1.3515 | 2.6310 | 2.0002 | 2.7338 | 3.5035 | 2.1911 | F8 | 2.3396 | 1.3515 | 2.6310 | 2.0002 | 3.5035 | 2.7338 | 2.1911 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 111.997 | C1 | C2 | F7 | 108.686 | |
| C1 | C2 | F8 | 108.686 | C2 | C1 | H3 | 111.997 | |
| C2 | C1 | F5 | 108.686 | C2 | C1 | F6 | 108.686 | |
| H3 | C1 | F5 | 109.543 | H3 | C1 | F6 | 109.543 | |
| H4 | C2 | F7 | 109.543 | H4 | C2 | F8 | 109.543 | |
| F5 | C1 | F6 | 108.309 | F7 | C2 | F8 | 108.309 |