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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 | -472.719408 |
| Energy at 298.15K | -472.723297 |
| HF Energy | -472.072247 |
| Nuclear repulsion energy | 261.680443 |
| 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 | 3195 | 3039 | 0.00 | |||
| 2 | Ag | 1520 | 1446 | 0.00 | |||
| 3 | Ag | 1168 | 1112 | 0.00 | |||
| 4 | Ag | 1110 | 1056 | 0.00 | |||
| 5 | Ag | 600 | 571 | 0.00 | |||
| 6 | Ag | 349 | 332 | 0.00 | |||
| 7 | Au | 1452 | 1381 | 51.40 | |||
| 8 | Au | 1208 | 1149 | 202.94 | |||
| 9 | Au | 185 | 176 | 4.05 | |||
| 10 | Au | 87 | 83 | 2.42 | |||
| 11 | Bg | 1472 | 1400 | 0.00 | |||
| 12 | Bg | 1163 | 1106 | 0.00 | |||
| 13 | Bg | 475 | 452 | 0.00 | |||
| 14 | Bu | 3210 | 3054 | 51.01 | |||
| 15 | Bu | 1382 | 1315 | 29.23 | |||
| 16 | Bu | 1136 | 1081 | 145.55 | |||
| 17 | Bu | 514 | 489 | 14.67 | |||
| 18 | Bu | 389 | 370 | 63.47 |
| A | B | C |
|---|---|---|
| 0.15956 | 0.10472 | 0.06690 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.252 | 0.714 | 0.000 |
| C2 | 0.252 | -0.714 | 0.000 |
| H3 | -1.338 | 0.749 | 0.000 |
| H4 | 1.338 | -0.749 | 0.000 |
| F5 | 0.252 | 1.346 | 1.137 |
| F6 | 0.252 | 1.346 | -1.137 |
| F7 | -0.252 | -1.346 | 1.137 |
| F8 | -0.252 | -1.346 | -1.137 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5145 | 1.0867 | 2.1607 | 1.3954 | 1.3954 | 2.3531 | 2.3531 | C2 | 1.5145 | 2.1607 | 1.0867 | 2.3531 | 2.3531 | 1.3954 | 1.3954 | H3 | 1.0867 | 2.1607 | 3.0668 | 2.0444 | 2.0444 | 2.6192 | 2.6192 | H4 | 2.1607 | 1.0867 | 3.0668 | 2.6192 | 2.6192 | 2.0444 | 2.0444 | F5 | 1.3954 | 2.3531 | 2.0444 | 2.6192 | 2.2749 | 2.7385 | 3.5602 | F6 | 1.3954 | 2.3531 | 2.0444 | 2.6192 | 2.2749 | 3.5602 | 2.7385 | F7 | 2.3531 | 1.3954 | 2.6192 | 2.0444 | 2.7385 | 3.5602 | 2.2749 | F8 | 2.3531 | 1.3954 | 2.6192 | 2.0444 | 3.5602 | 2.7385 | 2.2749 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 111.271 | C1 | C2 | F7 | 107.857 | |
| C1 | C2 | F8 | 107.857 | C2 | C1 | H3 | 111.271 | |
| C2 | C1 | F5 | 107.857 | C2 | C1 | F6 | 107.857 | |
| H3 | C1 | F5 | 110.289 | H3 | C1 | F6 | 110.289 | |
| H4 | C2 | F7 | 110.289 | H4 | C2 | F8 | 110.289 | |
| F5 | C1 | F6 | 109.199 | F7 | C2 | F8 | 109.199 |