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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 | CS | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -303.490662 |
| Energy at 298.15K | |
| HF Energy | -302.650688 |
| Nuclear repulsion energy | 178.672008 |
| 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' | 3690 | 3523 | ||||
| 2 | A' | 3669 | 3503 | ||||
| 3 | A' | 3043 | 2905 | ||||
| 4 | A' | 1804 | 1723 | ||||
| 5 | A' | 1549 | 1479 | ||||
| 6 | A' | 1512 | 1444 | ||||
| 7 | A' | 1388 | 1325 | ||||
| 8 | A' | 1323 | 1263 | ||||
| 9 | A' | 1193 | 1139 | ||||
| 10 | A' | 1125 | 1074 | ||||
| 11 | A' | 871 | 831 | ||||
| 12 | A' | 643 | 614 | ||||
| 13 | A' | 473 | 451 | ||||
| 14 | A' | 289 | 276 | ||||
| 15 | A" | 3079 | 2940 | ||||
| 16 | A" | 1256 | 1199 | ||||
| 17 | A" | 1062 | 1014 | ||||
| 18 | A" | 670 | 639 | ||||
| 19 | A" | 505 | 482 | ||||
| 20 | A" | 273 | 260 | ||||
| 21 | A" | 49i | 47i |
| A | B | C |
|---|---|---|
| 0.34938 | 0.13447 | 0.09891 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.606 | -0.868 | 0.000 |
| C2 | 0.000 | 0.522 | 0.000 |
| O3 | -0.944 | 1.493 | 0.000 |
| O4 | 1.206 | 0.738 | 0.000 |
| O5 | 0.406 | -1.854 | 0.000 |
| H6 | -1.251 | -0.964 | 0.887 |
| H7 | -1.251 | -0.964 | -0.887 |
| H8 | 1.254 | -1.367 | 0.000 |
| H9 | -0.460 | 2.346 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5163 | 2.3854 | 2.4207 | 1.4129 | 1.1016 | 1.1016 | 1.9253 | 3.2173 | C2 | 1.5163 | 1.3545 | 1.2250 | 2.4107 | 2.1362 | 2.1362 | 2.2679 | 1.8812 | O3 | 2.3854 | 1.3545 | 2.2792 | 3.6095 | 2.6310 | 2.6310 | 3.6078 | 0.9806 | O4 | 2.4207 | 1.2250 | 2.2792 | 2.7123 | 3.1181 | 3.1181 | 2.1059 | 2.3161 | O5 | 1.4129 | 2.4107 | 3.6095 | 2.7123 | 2.0798 | 2.0798 | 0.9772 | 4.2887 | H6 | 1.1016 | 2.1362 | 2.6310 | 3.1181 | 2.0798 | 1.7747 | 2.6879 | 3.5176 | H7 | 1.1016 | 2.1362 | 2.6310 | 3.1181 | 2.0798 | 1.7747 | 2.6879 | 3.5176 | H8 | 1.9253 | 2.2679 | 3.6078 | 2.1059 | 0.9772 | 2.6879 | 2.6879 | 4.0903 | H9 | 3.2173 | 1.8812 | 0.9806 | 2.3161 | 4.2887 | 3.5176 | 3.5176 | 4.0903 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.259 | C1 | C2 | O4 | 123.670 | |
| C1 | O5 | H8 | 105.886 | C2 | C1 | O5 | 110.723 | |
| C2 | C1 | H6 | 108.328 | C2 | C1 | H7 | 108.328 | |
| C2 | O3 | H9 | 106.232 | O3 | C2 | O4 | 124.071 | |
| O5 | C1 | H6 | 111.007 | O5 | C1 | H7 | 111.007 | |
| H6 | C1 | H7 | 107.322 |