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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -253.592249 |
| Energy at 298.15K | |
| HF Energy | -252.922540 |
| Nuclear repulsion energy | 131.027332 |
| 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 | 3726 | 3617 | ||||
| 2 | A | 3135 | 3044 | ||||
| 3 | A | 3115 | 3024 | ||||
| 4 | A | 3072 | 2982 | ||||
| 5 | A | 3026 | 2938 | ||||
| 6 | A | 1553 | 1507 | ||||
| 7 | A | 1546 | 1500 | ||||
| 8 | A | 1470 | 1427 | ||||
| 9 | A | 1439 | 1397 | ||||
| 10 | A | 1414 | 1372 | ||||
| 11 | A | 1283 | 1246 | ||||
| 12 | A | 1247 | 1210 | ||||
| 13 | A | 1160 | 1126 | ||||
| 14 | A | 1126 | 1093 | ||||
| 15 | A | 1079 | 1047 | ||||
| 16 | A | 922 | 895 | ||||
| 17 | A | 891 | 865 | ||||
| 18 | A | 531 | 515 | ||||
| 19 | A | 443 | 430 | ||||
| 20 | A | 328 | 318 | ||||
| 21 | A | 172 | 167 |
| A | B | C |
|---|---|---|
| 0.51019 | 0.18886 | 0.15490 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.688 | 0.591 | 0.280 |
| C2 | -0.716 | 0.577 | -0.279 |
| O3 | 1.422 | -0.532 | -0.189 |
| F4 | -1.325 | -0.613 | 0.161 |
| H5 | 1.223 | 1.487 | -0.058 |
| H6 | 0.639 | 0.612 | 1.382 |
| H7 | -1.318 | 1.424 | 0.076 |
| H8 | -0.701 | 0.558 | -1.376 |
| H9 | 0.882 | -1.312 | 0.036 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5115 | 1.4217 | 2.3483 | 1.0974 | 1.1031 | 2.1812 | 2.1614 | 1.9285 | C2 | 1.5115 | 2.4103 | 1.4067 | 2.1538 | 2.1448 | 1.0981 | 1.0968 | 2.4946 | O3 | 1.4217 | 2.4103 | 2.7703 | 2.0336 | 2.0951 | 3.3768 | 2.6650 | 0.9747 | F4 | 2.3483 | 1.4067 | 2.7703 | 3.3091 | 2.6175 | 2.0386 | 2.0301 | 2.3189 | H5 | 1.0974 | 2.1538 | 2.0336 | 3.3091 | 1.7834 | 2.5449 | 2.5102 | 2.8216 | H6 | 1.1031 | 2.1448 | 2.0951 | 2.6175 | 1.7834 | 2.4895 | 3.0669 | 2.3602 | H7 | 2.1812 | 1.0981 | 3.3768 | 2.0386 | 2.5449 | 2.4895 | 1.7996 | 3.5112 | H8 | 2.1614 | 1.0968 | 2.6650 | 2.0301 | 2.5102 | 3.0669 | 1.7996 | 2.8280 | H9 | 1.9285 | 2.4946 | 0.9747 | 2.3189 | 2.8216 | 2.3602 | 3.5112 | 2.8280 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.109 | C1 | C2 | H7 | 112.437 | |
| C1 | C2 | H8 | 110.920 | C1 | O3 | H9 | 105.652 | |
| C2 | C1 | O3 | 110.486 | C2 | C1 | H5 | 110.287 | |
| C2 | C1 | H6 | 109.240 | O3 | C1 | H5 | 106.960 | |
| O3 | C1 | H6 | 111.540 |