| |
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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -217.905062 |
| Energy at 298.15K | -217.912931 |
| HF Energy | -217.179401 |
| Nuclear repulsion energy | 132.320038 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3133 | 3022 | ||||
| 2 | A' | 3127 | 3017 | ||||
| 3 | A' | 3056 | 2948 | ||||
| 4 | A' | 3044 | 2937 | ||||
| 5 | A' | 1520 | 1466 | ||||
| 6 | A' | 1503 | 1450 | ||||
| 7 | A' | 1433 | 1383 | ||||
| 8 | A' | 1402 | 1352 | ||||
| 9 | A' | 1213 | 1171 | ||||
| 10 | A' | 1176 | 1134 | ||||
| 11 | A' | 977 | 943 | ||||
| 12 | A' | 835 | 806 | ||||
| 13 | A' | 477 | 460 | ||||
| 14 | A' | 350 | 338 | ||||
| 15 | A' | 266 | 256 | ||||
| 16 | A" | 3130 | 3020 | ||||
| 17 | A" | 3119 | 3009 | ||||
| 18 | A" | 3040 | 2933 | ||||
| 19 | A" | 1497 | 1444 | ||||
| 20 | A" | 1492 | 1439 | ||||
| 21 | A" | 1432 | 1381 | ||||
| 22 | A" | 1383 | 1334 | ||||
| 23 | A" | 1178 | 1136 | ||||
| 24 | A" | 948 | 914 | ||||
| 25 | A" | 937 | 904 | ||||
| 26 | A" | 412 | 397 | ||||
| 27 | A" | 210 | 203 |
| A | B | C |
|---|---|---|
| 0.28987 | 0.26873 | 0.15938 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.281 | 0.247 | 0.000 |
| F2 | -0.874 | 1.039 | 0.000 |
| H3 | 1.134 | 0.940 | 0.000 |
| C4 | 0.281 | -0.585 | 1.274 |
| C5 | 0.281 | -0.585 | -1.274 |
| H6 | 1.193 | -1.193 | 1.331 |
| H7 | 1.193 | -1.193 | -1.331 |
| H8 | 0.234 | 0.067 | 2.153 |
| H9 | 0.234 | 0.067 | -2.153 |
| H10 | -0.590 | -1.252 | 1.282 |
| H11 | -0.590 | -1.252 | -1.282 |
| C1 | F2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4009 | 1.0989 | 1.5216 | 1.5216 | 2.1628 | 2.1628 | 2.1611 | 2.1611 | 2.1566 | 2.1566 | F2 | 1.4009 | 2.0105 | 2.3657 | 2.3657 | 3.3211 | 3.3211 | 2.6093 | 2.6093 | 2.6412 | 2.6412 | H3 | 1.0989 | 2.0105 | 2.1625 | 2.1625 | 2.5151 | 2.5151 | 2.4915 | 2.4915 | 3.0696 | 3.0696 | C4 | 1.5216 | 2.3657 | 2.1625 | 2.5476 | 1.0975 | 2.8264 | 1.0959 | 3.4887 | 1.0971 | 2.7817 | C5 | 1.5216 | 2.3657 | 2.1625 | 2.5476 | 2.8264 | 1.0975 | 3.4887 | 1.0959 | 2.7817 | 1.0971 | H6 | 2.1628 | 3.3211 | 2.5151 | 1.0975 | 2.8264 | 2.6630 | 1.7841 | 3.8275 | 1.7850 | 3.1648 | H7 | 2.1628 | 3.3211 | 2.5151 | 2.8264 | 1.0975 | 2.6630 | 3.8275 | 1.7841 | 3.1648 | 1.7850 | H8 | 2.1611 | 2.6093 | 2.4915 | 1.0959 | 3.4887 | 1.7841 | 3.8275 | 4.3061 | 1.7826 | 3.7712 | H9 | 2.1611 | 2.6093 | 2.4915 | 3.4887 | 1.0959 | 3.8275 | 1.7841 | 4.3061 | 3.7712 | 1.7826 | H10 | 2.1566 | 2.6412 | 3.0696 | 1.0971 | 2.7817 | 1.7850 | 3.1648 | 1.7826 | 3.7712 | 2.5648 | H11 | 2.1566 | 2.6412 | 3.0696 | 2.7817 | 1.0971 | 3.1648 | 1.7850 | 3.7712 | 1.7826 | 2.5648 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | H8 | 110.243 | C1 | C4 | H10 | 109.819 | |
| C1 | C5 | H7 | 110.288 | C1 | C5 | H9 | 110.243 | |
| C1 | C5 | H11 | 109.819 | F2 | C1 | H3 | 106.448 | |
| F2 | C1 | C4 | 108.019 | F2 | C1 | C5 | 108.019 | |
| H3 | C1 | C4 | 110.184 | H3 | C1 | C5 | 110.184 | |
| C4 | C1 | C5 | 113.682 | H7 | C5 | H9 | 108.854 | |
| H7 | C5 | H11 | 108.851 | H8 | C4 | H10 | 108.747 | |
| H9 | C5 | H11 | 108.747 |