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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 | -303.886375 |
| Energy at 298.15K | -303.879765 |
| HF Energy | -302.656967 |
| Nuclear repulsion energy | 181.769469 |
| 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' | 4065 | 3830 | 99.96 | |||
| 2 | A' | 4049 | 3815 | 128.13 | |||
| 3 | A' | 3224 | 3037 | 28.34 | |||
| 4 | A' | 2030 | 1912 | 397.85 | |||
| 5 | A' | 1655 | 1560 | 5.57 | |||
| 6 | A' | 1635 | 1541 | 3.15 | |||
| 7 | A' | 1484 | 1399 | 161.04 | |||
| 8 | A' | 1419 | 1337 | 58.54 | |||
| 9 | A' | 1322 | 1246 | 182.44 | |||
| 10 | A' | 1246 | 1174 | 226.73 | |||
| 11 | A' | 939 | 885 | 39.93 | |||
| 12 | A' | 711 | 670 | 32.59 | |||
| 13 | A' | 512 | 482 | 26.54 | |||
| 14 | A' | 306 | 288 | 7.76 | |||
| 15 | A" | 3257 | 3069 | 31.35 | |||
| 16 | A" | 1376 | 1296 | 0.01 | |||
| 17 | A" | 1152 | 1086 | 2.53 | |||
| 18 | A" | 711 | 670 | 184.30 | |||
| 19 | A" | 549 | 517 | 12.42 | |||
| 20 | A" | 266 | 251 | 91.64 | |||
| 21 | A" | 8i | 7i | 34.64 |
| A | B | C |
|---|---|---|
| 0.35253 | 0.13551 | 0.09971 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.603 | -0.863 | 0.000 |
| C2 | 0.000 | 0.521 | 0.000 |
| O3 | -0.939 | 1.488 | 0.000 |
| O4 | 1.201 | 0.733 | 0.000 |
| O5 | 0.403 | -1.847 | 0.000 |
| H6 | -1.247 | -0.959 | 0.884 |
| H7 | -1.247 | -0.959 | -0.884 |
| H8 | 1.251 | -1.364 | 0.000 |
| H9 | -0.457 | 2.341 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5092 | 2.3749 | 2.4089 | 1.4081 | 1.0972 | 1.0972 | 1.9214 | 3.2072 | C2 | 1.5092 | 1.3485 | 1.2197 | 2.4021 | 2.1267 | 2.1267 | 2.2622 | 1.8771 | O3 | 2.3749 | 1.3485 | 2.2696 | 3.5956 | 2.6196 | 2.6196 | 3.5964 | 0.9796 | O4 | 2.4089 | 1.2197 | 2.2696 | 2.7010 | 3.1039 | 3.1039 | 2.0977 | 2.3099 | O5 | 1.4081 | 2.4021 | 3.5956 | 2.7010 | 2.0719 | 2.0719 | 0.9763 | 4.2760 | H6 | 1.0972 | 2.1267 | 2.6196 | 3.1039 | 2.0719 | 1.7674 | 2.6806 | 3.5060 | H7 | 1.0972 | 2.1267 | 2.6196 | 3.1039 | 2.0719 | 1.7674 | 2.6806 | 3.5060 | H8 | 1.9214 | 2.2622 | 3.5964 | 2.0977 | 0.9763 | 2.6806 | 2.6806 | 4.0801 | H9 | 3.2072 | 1.8771 | 0.9796 | 2.3099 | 4.2760 | 3.5060 | 3.5060 | 4.0801 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.943 | C1 | C2 | O4 | 124.024 | |
| C1 | O5 | H8 | 108.267 | C2 | C1 | O5 | 111.031 | |
| C2 | C1 | H6 | 108.278 | C2 | C1 | H7 | 108.278 | |
| C2 | O3 | H9 | 108.116 | O3 | C2 | O4 | 123.033 | |
| O5 | C1 | H6 | 110.688 | O5 | C1 | H7 | 110.688 | |
| H6 | C1 | H7 | 107.765 |