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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -154.082558 |
| Energy at 298.15K | |
| HF Energy | -153.503744 |
| Nuclear repulsion energy | 74.583853 |
| 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' | 3829 | 3661 | ||||
| 2 | A' | 3171 | 3032 | ||||
| 3 | A' | 3018 | 2886 | ||||
| 4 | A' | 1534 | 1467 | ||||
| 5 | A' | 1511 | 1445 | ||||
| 6 | A' | 1458 | 1394 | ||||
| 7 | A' | 1255 | 1200 | ||||
| 8 | A' | 1062 | 1015 | ||||
| 9 | A' | 993 | 949 | ||||
| 10 | A' | 638 | 610 | ||||
| 11 | A' | 391 | 373 | ||||
| 12 | A" | 3282 | 3138 | ||||
| 13 | A" | 3058 | 2924 | ||||
| 14 | A" | 1311 | 1253 | ||||
| 15 | A" | 1194 | 1142 | ||||
| 16 | A" | 823 | 787 | ||||
| 17 | A" | 242 | 231 | ||||
| 18 | A" | 82i | 78i |
| A | B | C |
|---|---|---|
| 1.25767 | 0.32639 | 0.28872 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | -1.115 | -0.376 | 0.000 |
| C2 | 0.000 | 0.539 | 0.000 |
| C3 | 1.265 | -0.247 | 0.000 |
| H4 | -1.914 | 0.164 | 0.000 |
| H5 | -0.038 | 1.179 | 0.889 |
| H6 | -0.038 | 1.179 | -0.889 |
| H7 | 1.662 | -0.634 | -0.929 |
| H8 | 1.662 | -0.634 | 0.929 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4420 | 2.3834 | 0.9641 | 2.0899 | 2.0899 | 2.9397 | 2.9397 | C2 | 1.4420 | 1.4888 | 1.9506 | 1.0966 | 1.0966 | 2.2359 | 2.2359 | C3 | 2.3834 | 1.4888 | 3.2054 | 2.1267 | 2.1267 | 1.0818 | 1.0818 | H4 | 0.9641 | 1.9506 | 3.2054 | 2.3110 | 2.3110 | 3.7799 | 3.7799 | H5 | 2.0899 | 1.0966 | 2.1267 | 2.3110 | 1.7784 | 3.0795 | 2.4859 | H6 | 2.0899 | 1.0966 | 2.1267 | 2.3110 | 1.7784 | 2.4859 | 3.0795 | H7 | 2.9397 | 2.2359 | 1.0818 | 3.7799 | 3.0795 | 2.4859 | 1.8578 | H8 | 2.9397 | 2.2359 | 1.0818 | 3.7799 | 2.4859 | 3.0795 | 1.8578 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 108.813 | O1 | C2 | H5 | 110.078 | |
| O1 | C2 | H6 | 110.078 | C2 | O1 | H4 | 106.632 | |
| C2 | C3 | H7 | 120.033 | C2 | C3 | H8 | 120.033 | |
| C3 | C2 | H5 | 109.755 | C3 | C2 | H6 | 109.755 | |
| H5 | C2 | H6 | 108.355 | H7 | C3 | H8 | 118.343 |