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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -190.559413 |
| Energy at 298.15K | -190.564726 |
| HF Energy | -189.964848 |
| Nuclear repulsion energy | 81.511090 |
| 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 | 3864 | 3747 | ||||
| 2 | A | 3051 | 2959 | ||||
| 3 | A | 1549 | 1502 | ||||
| 4 | A | 1429 | 1385 | ||||
| 5 | A | 1233 | 1196 | ||||
| 6 | A | 1058 | 1025 | ||||
| 7 | A | 586 | 568 | ||||
| 8 | A | 406 | 393 | ||||
| 9 | B | 3863 | 3746 | ||||
| 10 | B | 3104 | 3010 | ||||
| 11 | B | 1484 | 1439 | ||||
| 12 | B | 1395 | 1352 | ||||
| 13 | B | 1114 | 1080 | ||||
| 14 | B | 1042 | 1011 | ||||
| 15 | B | 409 | 397 |
| A | B | C |
|---|---|---|
| 1.38199 | 0.34246 | 0.30225 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.535 |
| O2 | 0.000 | 1.170 | -0.248 |
| O3 | 0.000 | -1.170 | -0.248 |
| H4 | -0.895 | -0.078 | 1.166 |
| H5 | 0.895 | 0.078 | 1.166 |
| H6 | -0.795 | 1.121 | -0.787 |
| H7 | 0.795 | -1.121 | -0.787 |
| C1 | O2 | O3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.4077 | 1.4077 | 1.0975 | 1.0975 | 1.9068 | 1.9068 | O2 | 1.4077 | 2.3401 | 2.0871 | 1.9977 | 0.9620 | 2.4840 | O3 | 1.4077 | 2.3401 | 1.9977 | 2.0871 | 2.4840 | 0.9620 | H4 | 1.0975 | 2.0871 | 1.9977 | 1.7962 | 2.2935 | 2.7849 | H5 | 1.0975 | 1.9977 | 2.0871 | 1.7962 | 2.7849 | 2.2935 | H6 | 1.9068 | 0.9620 | 2.4840 | 2.2935 | 2.7849 | 2.7480 | H7 | 1.9068 | 2.4840 | 0.9620 | 2.7849 | 2.2935 | 2.7480 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | H6 | 105.606 | C1 | O3 | H7 | 105.606 | |
| O2 | C1 | O3 | 112.442 | O2 | C1 | H4 | 112.248 | |
| O2 | C1 | H5 | 105.098 | O3 | C1 | H4 | 105.098 | |
| O3 | C1 | H5 | 112.248 | H4 | C1 | H5 | 109.839 |