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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 | -476.552812 |
| Energy at 298.15K | -476.546289 |
| HF Energy | -474.647291 |
| Nuclear repulsion energy | 269.678446 |
| 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 | 3344 | 3151 | 0.00 | |||
| 2 | Ag | 1657 | 1562 | 0.00 | |||
| 3 | Ag | 1286 | 1211 | 0.00 | |||
| 4 | Ag | 1226 | 1155 | 0.00 | |||
| 5 | Ag | 679 | 640 | 0.00 | |||
| 6 | Ag | 390 | 368 | 0.00 | |||
| 7 | Au | 1526 | 1438 | 88.48 | |||
| 8 | Au | 1304 | 1229 | 408.91 | |||
| 9 | Au | 220 | 207 | 3.05 | |||
| 10 | Au | 95 | 90 | 3.11 | |||
| 11 | Bg | 1556 | 1466 | 0.00 | |||
| 12 | Bg | 1276 | 1202 | 0.00 | |||
| 13 | Bg | 533 | 503 | 0.00 | |||
| 14 | Bu | 3354 | 3161 | 64.87 | |||
| 15 | Bu | 1463 | 1378 | 53.73 | |||
| 16 | Bu | 1258 | 1185 | 283.56 | |||
| 17 | Bu | 585 | 551 | 13.59 | |||
| 18 | Bu | 454 | 428 | 62.30 |
| A | B | C |
|---|---|---|
| 0.16787 | 0.10634 | 0.06895 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.247 | 0.714 | 0.000 |
| C2 | 0.247 | -0.714 | 0.000 |
| H3 | -1.337 | 0.772 | 0.000 |
| H4 | 1.337 | -0.772 | 0.000 |
| F5 | 0.247 | 1.335 | 1.107 |
| F6 | 0.247 | 1.335 | -1.107 |
| F7 | -0.247 | -1.335 | 1.107 |
| F8 | -0.247 | -1.335 | -1.107 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5106 | 1.0917 | 2.1721 | 1.3624 | 1.3624 | 2.3287 | 2.3287 | C2 | 1.5106 | 2.1721 | 1.0917 | 2.3287 | 2.3287 | 1.3624 | 1.3624 | H3 | 1.0917 | 2.1721 | 3.0883 | 2.0130 | 2.0130 | 2.6182 | 2.6182 | H4 | 2.1721 | 1.0917 | 3.0883 | 2.6182 | 2.6182 | 2.0130 | 2.0130 | F5 | 1.3624 | 2.3287 | 2.0130 | 2.6182 | 2.2149 | 2.7149 | 3.5038 | F6 | 1.3624 | 2.3287 | 2.0130 | 2.6182 | 2.2149 | 3.5038 | 2.7149 | F7 | 2.3287 | 1.3624 | 2.6182 | 2.0130 | 2.7149 | 3.5038 | 2.2149 | F8 | 2.3287 | 1.3624 | 2.6182 | 2.0130 | 3.5038 | 2.7149 | 2.2149 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.082 | C1 | C2 | F7 | 108.499 | |
| C1 | C2 | F8 | 108.499 | C2 | C1 | H3 | 112.082 | |
| C2 | C1 | F5 | 108.499 | C2 | C1 | F6 | 108.499 | |
| H3 | C1 | F5 | 109.651 | H3 | C1 | F6 | 109.651 | |
| H4 | C2 | F7 | 109.651 | H4 | C2 | F8 | 109.651 | |
| F5 | C1 | F6 | 108.377 | F7 | C2 | F8 | 108.377 |