| |
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 | -475.638837 |
| Energy at 298.15K | -475.642827 |
| HF Energy | -474.643916 |
| Nuclear repulsion energy | 265.691715 |
| 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 | 3131 | 3039 | ||||
| 2 | Ag | 1517 | 1473 | ||||
| 3 | Ag | 1193 | 1158 | ||||
| 4 | Ag | 1142 | 1109 | ||||
| 5 | Ag | 626 | 608 | ||||
| 6 | Ag | 361 | 351 | ||||
| 7 | Au | 1405 | 1364 | ||||
| 8 | Au | 1201 | 1166 | ||||
| 9 | Au | 202 | 196 | ||||
| 10 | Au | 89 | 86 | ||||
| 11 | Bg | 1436 | 1394 | ||||
| 12 | Bg | 1169 | 1135 | ||||
| 13 | Bg | 493 | 479 | ||||
| 14 | Bu | 3140 | 3048 | ||||
| 15 | Bu | 1343 | 1304 | ||||
| 16 | Bu | 1162 | 1128 | ||||
| 17 | Bu | 534 | 518 | ||||
| 18 | Bu | 417 | 404 |
| A | B | C |
|---|---|---|
| 0.16784 | 0.10589 | 0.06877 |
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 | -1.341 | 0.774 | 0.000 |
| H4 | 1.341 | -0.774 | 0.000 |
| F5 | 0.247 | 1.337 | 1.107 |
| F6 | 0.247 | 1.337 | -1.107 |
| F7 | -0.247 | -1.337 | 1.107 |
| F8 | -0.247 | -1.337 | -1.107 |
| C1 | C2 | H3 | H4 | F5 | F6 | F7 | F8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5148 | 1.0956 | 2.1782 | 1.3628 | 1.3628 | 2.3329 | 2.3329 | C2 | 1.5148 | 2.1782 | 1.0956 | 2.3329 | 2.3329 | 1.3628 | 1.3628 | H3 | 1.0956 | 2.1782 | 3.0976 | 2.0168 | 2.0168 | 2.6234 | 2.6234 | H4 | 2.1782 | 1.0956 | 3.0976 | 2.6234 | 2.6234 | 2.0168 | 2.0168 | F5 | 1.3628 | 2.3329 | 2.0168 | 2.6234 | 2.2146 | 2.7203 | 3.5078 | F6 | 1.3628 | 2.3329 | 2.0168 | 2.6234 | 2.2146 | 3.5078 | 2.7203 | F7 | 2.3329 | 1.3628 | 2.6234 | 2.0168 | 2.7203 | 3.5078 | 2.2146 | F8 | 2.3329 | 1.3628 | 2.6234 | 2.0168 | 3.5078 | 2.7203 | 2.2146 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H4 | 112.118 | C1 | C2 | F7 | 108.213 | |
| C1 | C2 | F8 | 108.213 | C2 | C1 | H3 | 112.118 | |
| C2 | C1 | F5 | 108.213 | C2 | C1 | F6 | 108.213 | |
| H3 | C1 | F5 | 109.768 | H3 | C1 | F6 | 109.768 | |
| H4 | C2 | F7 | 109.768 | H4 | C2 | F8 | 109.768 | |
| F5 | C1 | F6 | 108.681 | F7 | C2 | F8 | 108.681 |