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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 | -475.860216 |
| Energy at 298.15K | -475.864110 |
| HF Energy | -474.707119 |
| Nuclear repulsion energy | 262.902304 |
| 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 | 3058 | ||||
| 2 | Ag | 1508 | 1473 | ||||
| 3 | Ag | 1187 | 1160 | ||||
| 4 | Ag | 1133 | 1107 | ||||
| 5 | Ag | 619 | 605 | ||||
| 6 | Ag | 357 | 349 | ||||
| 7 | Au | 1399 | 1366 | ||||
| 8 | Au | 1185 | 1157 | ||||
| 9 | Au | 200 | 195 | ||||
| 10 | Au | 88 | 86 | ||||
| 11 | Bg | 1430 | 1397 | ||||
| 12 | Bg | 1152 | 1125 | ||||
| 13 | Bg | 489 | 477 | ||||
| 14 | Bu | 3140 | 3067 | ||||
| 15 | Bu | 1337 | 1306 | ||||
| 16 | Bu | 1147 | 1120 | ||||
| 17 | Bu | 527 | 515 | ||||
| 18 | Bu | 414 | 405 |
| A | B | C |
|---|---|---|
| 0.16573 | 0.10286 | 0.06723 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.251 | 0.722 | 0.000 |
| C2 | 0.251 | -0.722 | 0.000 |
| H3 | -1.351 | 0.796 | 0.000 |
| H4 | 1.351 | -0.796 | 0.000 |
| F5 | 0.251 | 1.358 | 1.114 |
| F6 | 0.251 | 1.358 | -1.114 |
| F7 | -0.251 | -1.358 | 1.114 |
| F8 | -0.251 | -1.358 | -1.114 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5298 | 1.1025 | 2.2081 | 1.3773 | 1.3773 | 2.3596 | 2.3596 | C2 | 1.5298 | 2.2081 | 1.1025 | 2.3596 | 2.3596 | 1.3773 | 1.3773 | H3 | 1.1025 | 2.2081 | 3.1373 | 2.0309 | 2.0309 | 2.6629 | 2.6629 | H4 | 2.2081 | 1.1025 | 3.1373 | 2.6629 | 2.6629 | 2.0309 | 2.0309 | F5 | 1.3773 | 2.3596 | 2.0309 | 2.6629 | 2.2278 | 2.7616 | 3.5481 | F6 | 1.3773 | 2.3596 | 2.0309 | 2.6629 | 2.2278 | 3.5481 | 2.7616 | F7 | 2.3596 | 1.3773 | 2.6629 | 2.0309 | 2.7616 | 3.5481 | 2.2278 | F8 | 2.3596 | 1.3773 | 2.6629 | 2.0309 | 3.5481 | 2.7616 | 2.2278 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 113.036 | C1 | C2 | F7 | 108.401 | |
| C1 | C2 | F8 | 108.401 | C2 | C1 | H3 | 113.036 | |
| C2 | C1 | F5 | 108.401 | C2 | C1 | F6 | 108.401 | |
| H3 | C1 | F5 | 109.465 | H3 | C1 | F6 | 109.465 | |
| H4 | C2 | F7 | 109.465 | H4 | C2 | F8 | 109.465 | |
| F5 | C1 | F6 | 107.941 | F7 | C2 | F8 | 107.941 |