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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -253.624130 |
| Energy at 298.15K | |
| HF Energy | -252.936250 |
| Nuclear repulsion energy | 131.197371 |
| 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 | 3865 | 3666 | ||||
| 2 | A | 3177 | 3013 | ||||
| 3 | A | 3155 | 2993 | ||||
| 4 | A | 3110 | 2949 | ||||
| 5 | A | 3066 | 2908 | ||||
| 6 | A | 1559 | 1478 | ||||
| 7 | A | 1551 | 1472 | ||||
| 8 | A | 1475 | 1399 | ||||
| 9 | A | 1443 | 1368 | ||||
| 10 | A | 1416 | 1343 | ||||
| 11 | A | 1287 | 1221 | ||||
| 12 | A | 1248 | 1183 | ||||
| 13 | A | 1162 | 1102 | ||||
| 14 | A | 1126 | 1068 | ||||
| 15 | A | 1079 | 1024 | ||||
| 16 | A | 922 | 874 | ||||
| 17 | A | 891 | 845 | ||||
| 18 | A | 530 | 503 | ||||
| 19 | A | 446 | 423 | ||||
| 20 | A | 325 | 308 | ||||
| 21 | A | 171 | 162 |
| A | B | C |
|---|---|---|
| 0.51054 | 0.18937 | 0.15502 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.690 | 0.592 | 0.278 |
| C2 | -0.717 | 0.578 | -0.277 |
| O3 | 1.419 | -0.535 | -0.188 |
| F4 | -1.324 | -0.614 | 0.160 |
| H5 | 1.220 | 1.483 | -0.066 |
| H6 | 0.645 | 0.620 | 1.374 |
| H7 | -1.313 | 1.420 | 0.083 |
| H8 | -0.705 | 0.565 | -1.368 |
| H9 | 0.878 | -1.303 | 0.037 |
| C1 | C2 | O3 | F4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5127 | 1.4208 | 2.3501 | 1.0920 | 1.0975 | 2.1761 | 2.1580 | 1.9193 | C2 | 1.5127 | 2.4105 | 1.4062 | 2.1485 | 2.1406 | 1.0927 | 1.0917 | 2.4862 | O3 | 1.4208 | 2.4105 | 2.7660 | 2.0317 | 2.0911 | 3.3705 | 2.6679 | 0.9658 | F4 | 2.3501 | 1.4062 | 2.7660 | 3.3040 | 2.6214 | 2.0355 | 2.0265 | 2.3106 | H5 | 1.0920 | 2.1485 | 2.0317 | 3.3040 | 1.7742 | 2.5376 | 2.4990 | 2.8088 | H6 | 1.0975 | 2.1406 | 2.0911 | 2.6214 | 1.7742 | 2.4778 | 3.0571 | 2.3534 | H7 | 2.1761 | 1.0927 | 3.3705 | 2.0355 | 2.5376 | 2.4778 | 1.7906 | 3.4955 | H8 | 2.1580 | 1.0917 | 2.6679 | 2.0265 | 2.4990 | 3.0571 | 1.7906 | 2.8237 | H9 | 1.9193 | 2.4862 | 0.9658 | 2.3106 | 2.8088 | 2.3534 | 3.4955 | 2.8237 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | F4 | 107.188 | C1 | C2 | H7 | 112.277 | |
| C1 | C2 | H8 | 110.878 | C1 | O3 | H9 | 105.479 | |
| C2 | C1 | O3 | 110.478 | C2 | C1 | H5 | 110.102 | |
| C2 | C1 | H6 | 109.148 | O3 | C1 | H5 | 107.186 | |
| O3 | C1 | H6 | 111.630 |