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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 | -475.872765 |
| Energy at 298.15K | -475.876803 |
| HF Energy | -474.672583 |
| Nuclear repulsion energy | 267.926094 |
| 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 | 3145 | 2970 | 0.00 | |||
| 2 | Ag | 1513 | 1429 | 0.00 | |||
| 3 | Ag | 1200 | 1133 | 0.00 | |||
| 4 | Ag | 1151 | 1087 | 0.00 | |||
| 5 | Ag | 640 | 605 | 0.00 | |||
| 6 | Ag | 368 | 348 | 0.00 | |||
| 7 | Au | 1406 | 1328 | 48.61 | |||
| 8 | Au | 1218 | 1150 | 322.15 | |||
| 9 | Au | 202 | 191 | 1.87 | |||
| 10 | Au | 89 | 84 | 1.90 | |||
| 11 | Bg | 1433 | 1353 | 0.00 | |||
| 12 | Bg | 1180 | 1114 | 0.00 | |||
| 13 | Bg | 495 | 467 | 0.00 | |||
| 14 | Bu | 3156 | 2981 | 47.61 | |||
| 15 | Bu | 1349 | 1275 | 29.32 | |||
| 16 | Bu | 1182 | 1116 | 190.73 | |||
| 17 | Bu | 552 | 521 | 8.72 | |||
| 18 | Bu | 404 | 382 | 42.23 |
| A | B | C |
|---|---|---|
| 0.17178 | 0.10687 | 0.06977 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.243 | 0.718 | 0.000 |
| C2 | 0.243 | -0.718 | 0.000 |
| H3 | -1.335 | 0.770 | 0.000 |
| H4 | 1.335 | -0.770 | 0.000 |
| F5 | 0.243 | 1.331 | 1.094 |
| F6 | 0.243 | 1.331 | -1.094 |
| F7 | -0.243 | -1.331 | 1.094 |
| F8 | -0.243 | -1.331 | -1.094 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5164 | 1.0930 | 2.1694 | 1.3455 | 1.3455 | 2.3231 | 2.3231 | C2 | 1.5164 | 2.1694 | 1.0930 | 2.3231 | 2.3231 | 1.3455 | 1.3455 | H3 | 1.0930 | 2.1694 | 3.0826 | 2.0009 | 2.0009 | 2.6086 | 2.6086 | H4 | 2.1694 | 1.0930 | 3.0826 | 2.6086 | 2.6086 | 2.0009 | 2.0009 | F5 | 1.3455 | 2.3231 | 2.0009 | 2.6086 | 2.1886 | 2.7064 | 3.4806 | F6 | 1.3455 | 2.3231 | 2.0009 | 2.6086 | 2.1886 | 3.4806 | 2.7064 | F7 | 2.3231 | 1.3455 | 2.6086 | 2.0009 | 2.7064 | 3.4806 | 2.1886 | F8 | 2.3231 | 1.3455 | 2.6086 | 2.0009 | 3.4806 | 2.7064 | 2.1886 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 111.451 | C1 | C2 | F7 | 108.387 | |
| C1 | C2 | F8 | 108.387 | C2 | C1 | H3 | 111.451 | |
| C2 | C1 | F5 | 108.387 | C2 | C1 | F6 | 108.387 | |
| H3 | C1 | F5 | 109.855 | H3 | C1 | F6 | 109.855 | |
| H4 | C2 | F7 | 109.855 | H4 | C2 | F8 | 109.855 | |
| F5 | C1 | F6 | 108.847 | F7 | C2 | F8 | 108.847 |