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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 | -476.032644 |
| Energy at 298.15K | -476.036697 |
| HF Energy | -474.836844 |
| Nuclear repulsion energy | 266.297350 |
| 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 | 3172 | 3022 | 0.00 | |||
| 2 | Ag | 1509 | 1438 | 0.00 | |||
| 3 | Ag | 1188 | 1132 | 0.00 | |||
| 4 | Ag | 1138 | 1084 | 0.00 | |||
| 5 | Ag | 637 | 607 | 0.00 | |||
| 6 | Ag | 366 | 349 | 0.00 | |||
| 7 | Au | 1401 | 1335 | 33.44 | |||
| 8 | Au | 1171 | 1116 | 420.76 | |||
| 9 | Au | 210 | 200 | 2.91 | |||
| 10 | Au | 85 | 81 | 2.65 | |||
| 11 | Bg | 1434 | 1366 | 0.00 | |||
| 12 | Bg | 1139 | 1086 | 0.00 | |||
| 13 | Bg | 492 | 469 | 0.00 | |||
| 14 | Bu | 3183 | 3033 | 37.16 | |||
| 15 | Bu | 1364 | 1300 | 30.73 | |||
| 16 | Bu | 1154 | 1099 | 231.71 | |||
| 17 | Bu | 552 | 526 | 10.17 | |||
| 18 | Bu | 425 | 405 | 55.25 |
| A | B | C |
|---|---|---|
| 0.17045 | 0.10505 | 0.06878 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.245 | 0.720 | 0.000 |
| C2 | 0.245 | -0.720 | 0.000 |
| H3 | -1.331 | 0.785 | 0.000 |
| H4 | 1.331 | -0.785 | 0.000 |
| F5 | 0.245 | 1.344 | 1.099 |
| F6 | 0.245 | 1.344 | -1.099 |
| F7 | -0.245 | -1.344 | 1.099 |
| F8 | -0.245 | -1.344 | -1.099 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5214 | 1.0885 | 2.1788 | 1.3548 | 1.3548 | 2.3384 | 2.3384 | C2 | 1.5214 | 2.1788 | 1.0885 | 2.3384 | 2.3384 | 1.3548 | 1.3548 | H3 | 1.0885 | 2.1788 | 3.0902 | 2.0007 | 2.0007 | 2.6302 | 2.6302 | H4 | 2.1788 | 1.0885 | 3.0902 | 2.6302 | 2.6302 | 2.0007 | 2.0007 | F5 | 1.3548 | 2.3384 | 2.0007 | 2.6302 | 2.1977 | 2.7317 | 3.5060 | F6 | 1.3548 | 2.3384 | 2.0007 | 2.6302 | 2.1977 | 3.5060 | 2.7317 | F7 | 2.3384 | 1.3548 | 2.6302 | 2.0007 | 2.7317 | 3.5060 | 2.1977 | F8 | 2.3384 | 1.3548 | 2.6302 | 2.0007 | 3.5060 | 2.7317 | 2.1977 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.134 | C1 | C2 | F7 | 108.647 | |
| C1 | C2 | F8 | 108.647 | C2 | C1 | H3 | 112.134 | |
| C2 | C1 | F5 | 108.647 | C2 | C1 | F6 | 108.647 | |
| H3 | C1 | F5 | 109.463 | H3 | C1 | F6 | 109.463 | |
| H4 | C2 | F7 | 109.463 | H4 | C2 | F8 | 109.463 | |
| F5 | C1 | F6 | 108.409 | F7 | C2 | F8 | 108.409 |