| |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2H | 1AG |
| hartrees | |
|---|---|
| Energy at 0K | -475.598256 |
| Energy at 298.15K | -475.602280 |
| HF Energy | -474.644363 |
| Nuclear repulsion energy | 265.947054 |
| 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 | 3155 | 2980 | 0.00 | |||
| 2 | Ag | 1533 | 1448 | 0.00 | |||
| 3 | Ag | 1204 | 1137 | 0.00 | |||
| 4 | Ag | 1153 | 1089 | 0.00 | |||
| 5 | Ag | 633 | 597 | 0.00 | |||
| 6 | Ag | 364 | 344 | 0.00 | |||
| 7 | Au | 1417 | 1338 | 67.21 | |||
| 8 | Au | 1217 | 1149 | 329.93 | |||
| 9 | Au | 204 | 192 | 2.43 | |||
| 10 | Au | 91 | 86 | 2.52 | |||
| 11 | Bg | 1448 | 1367 | 0.00 | |||
| 12 | Bg | 1186 | 1120 | 0.00 | |||
| 13 | Bg | 497 | 469 | 0.00 | |||
| 14 | Bu | 3165 | 2988 | 49.94 | |||
| 15 | Bu | 1354 | 1278 | 35.61 | |||
| 16 | Bu | 1175 | 1109 | 210.67 | |||
| 17 | Bu | 539 | 509 | 11.15 | |||
| 18 | Bu | 421 | 398 | 53.11 |
| A | B | C |
|---|---|---|
| 0.16838 | 0.10594 | 0.06888 |
Point Group is C2h
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.247 | 0.716 | 0.000 |
| C2 | 0.247 | -0.716 | 0.000 |
| H3 | -1.339 | 0.774 | 0.000 |
| H4 | 1.339 | -0.774 | 0.000 |
| F5 | 0.247 | 1.337 | 1.105 |
| F6 | 0.247 | 1.337 | -1.105 |
| F7 | -0.247 | -1.337 | 1.105 |
| F8 | -0.247 | -1.337 | -1.105 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5143 | 1.0939 | 2.1765 | 1.3611 | 1.3611 | 2.3317 | 2.3317 | C2 | 1.5143 | 2.1765 | 1.0939 | 2.3317 | 2.3317 | 1.3611 | 1.3611 | H3 | 1.0939 | 2.1765 | 3.0943 | 2.0140 | 2.0140 | 2.6218 | 2.6218 | H4 | 2.1765 | 1.0939 | 3.0943 | 2.6218 | 2.6218 | 2.0140 | 2.0140 | F5 | 1.3611 | 2.3317 | 2.0140 | 2.6218 | 2.2110 | 2.7198 | 3.5051 | F6 | 1.3611 | 2.3317 | 2.0140 | 2.6218 | 2.2110 | 3.5051 | 2.7198 | F7 | 2.3317 | 1.3611 | 2.6218 | 2.0140 | 2.7198 | 3.5051 | 2.2110 | F8 | 2.3317 | 1.3611 | 2.6218 | 2.0140 | 3.5051 | 2.7198 | 2.2110 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.118 | C1 | C2 | F7 | 108.248 | |
| C1 | C2 | F8 | 108.248 | C2 | C1 | H3 | 112.118 | |
| C2 | C1 | F5 | 108.248 | C2 | C1 | F6 | 108.248 | |
| H3 | C1 | F5 | 109.762 | H3 | C1 | F6 | 109.762 | |
| H4 | C2 | F7 | 109.762 | H4 | C2 | F8 | 109.762 | |
| F5 | C1 | F6 | 108.621 | F7 | C2 | F8 | 108.621 |