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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 | -475.920993 |
| Energy at 298.15K | -475.925012 |
| HF Energy | -474.777396 |
| Nuclear repulsion energy | 265.730456 |
| 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 | 3130 | 3035 | ||||
| 2 | Ag | 1496 | 1451 | ||||
| 3 | Ag | 1180 | 1144 | ||||
| 4 | Ag | 1123 | 1089 | ||||
| 5 | Ag | 627 | 608 | ||||
| 6 | Ag | 364 | 353 | ||||
| 7 | Au | 1390 | 1348 | ||||
| 8 | Au | 1173 | 1138 | ||||
| 9 | Au | 208 | 202 | ||||
| 10 | Au | 85 | 83 | ||||
| 11 | Bg | 1417 | 1374 | ||||
| 12 | Bg | 1143 | 1109 | ||||
| 13 | Bg | 488 | 474 | ||||
| 14 | Bu | 3140 | 3045 | ||||
| 15 | Bu | 1337 | 1297 | ||||
| 16 | Bu | 1141 | 1107 | ||||
| 17 | Bu | 543 | 526 | ||||
| 18 | Bu | 414 | 402 |
| A | B | C |
|---|---|---|
| 0.16912 | 0.10500 | 0.06856 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.245 | 0.721 | 0.000 |
| C2 | 0.245 | -0.721 | 0.000 |
| H3 | -1.337 | 0.781 | 0.000 |
| H4 | 1.337 | -0.781 | 0.000 |
| F5 | 0.245 | 1.344 | 1.103 |
| F6 | 0.245 | 1.344 | -1.103 |
| F7 | -0.245 | -1.344 | 1.103 |
| F8 | -0.245 | -1.344 | -1.103 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5233 | 1.0944 | 2.1818 | 1.3581 | 1.3581 | 2.3414 | 2.3414 | C2 | 1.5233 | 2.1818 | 1.0944 | 2.3414 | 2.3414 | 1.3581 | 1.3581 | H3 | 1.0944 | 2.1818 | 3.0976 | 2.0094 | 2.0094 | 2.6318 | 2.6318 | H4 | 2.1818 | 1.0944 | 3.0976 | 2.6318 | 2.6318 | 2.0094 | 2.0094 | F5 | 1.3581 | 2.3414 | 2.0094 | 2.6318 | 2.2066 | 2.7319 | 3.5117 | F6 | 1.3581 | 2.3414 | 2.0094 | 2.6318 | 2.2066 | 3.5117 | 2.7319 | F7 | 2.3414 | 1.3581 | 2.6318 | 2.0094 | 2.7319 | 3.5117 | 2.2066 | F8 | 2.3414 | 1.3581 | 2.6318 | 2.0094 | 3.5117 | 2.7319 | 2.2066 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 111.869 | C1 | C2 | F7 | 108.559 | |
| C1 | C2 | F8 | 108.559 | C2 | C1 | H3 | 111.869 | |
| C2 | C1 | F5 | 108.559 | C2 | C1 | F6 | 108.559 | |
| H3 | C1 | F5 | 109.565 | H3 | C1 | F6 | 109.565 | |
| H4 | C2 | F7 | 109.565 | H4 | C2 | F8 | 109.565 | |
| F5 | C1 | F6 | 108.660 | F7 | C2 | F8 | 108.660 |