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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 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.942315 |
| Energy at 298.15K | -153.947351 |
| HF Energy | -153.450503 |
| Nuclear repulsion energy | 77.424506 |
| 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 | 3372 | 3141 | 13.96 | |||
| 2 | A | 3258 | 3035 | 19.79 | |||
| 3 | A | 3215 | 2995 | 26.48 | |||
| 4 | A | 3194 | 2976 | 44.32 | |||
| 5 | A | 3116 | 2903 | 50.08 | |||
| 6 | A | 1563 | 1456 | 14.08 | |||
| 7 | A | 1557 | 1450 | 5.63 | |||
| 8 | A | 1548 | 1442 | 4.91 | |||
| 9 | A | 1514 | 1411 | 6.65 | |||
| 10 | A | 1325 | 1234 | 187.15 | |||
| 11 | A | 1296 | 1208 | 30.04 | |||
| 12 | A | 1207 | 1125 | 3.81 | |||
| 13 | A | 1169 | 1089 | 7.74 | |||
| 14 | A | 1004 | 935 | 30.92 | |||
| 15 | A | 735 | 685 | 35.45 | |||
| 16 | A | 443 | 412 | 3.93 | |||
| 17 | A | 305 | 284 | 11.56 | |||
| 18 | A | 167 | 156 | 2.38 |
| A | B | C |
|---|---|---|
| 1.56695 | 0.35826 | 0.31064 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.088 | -0.541 | -0.056 |
| C2 | -1.133 | 0.169 | 0.021 |
| C3 | 1.198 | 0.229 | 0.081 |
| H4 | -1.928 | -0.548 | -0.150 |
| H5 | -1.257 | 0.624 | 1.004 |
| H6 | -1.180 | 0.949 | -0.743 |
| H7 | 2.116 | -0.331 | 0.020 |
| H8 | 1.157 | 1.244 | -0.297 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4151 | 1.3570 | 2.0188 | 2.0714 | 2.0735 | 2.0402 | 2.0942 | C2 | 1.4151 | 2.3325 | 1.0846 | 1.0903 | 1.0923 | 3.2878 | 2.5495 | C3 | 1.3570 | 2.3325 | 3.2294 | 2.6527 | 2.6171 | 1.0773 | 1.0843 | H4 | 2.0188 | 1.0846 | 3.2294 | 1.7766 | 1.7758 | 4.0540 | 3.5709 | H5 | 2.0714 | 1.0903 | 2.6527 | 1.7766 | 1.7785 | 3.6418 | 2.8117 | H6 | 2.0735 | 1.0923 | 2.6171 | 1.7758 | 1.7785 | 3.6171 | 2.3967 | H7 | 2.0402 | 3.2878 | 1.0773 | 4.0540 | 3.6418 | 3.6171 | 1.8714 | H8 | 2.0942 | 2.5495 | 1.0843 | 3.5709 | 2.8117 | 2.3967 | 1.8714 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.989 | O1 | C2 | H5 | 110.872 | |
| O1 | C2 | H6 | 110.928 | O1 | C3 | H7 | 113.383 | |
| O1 | C3 | H8 | 117.714 | C2 | O1 | C3 | 114.567 | |
| H4 | C2 | H5 | 109.544 | H4 | C2 | H6 | 109.325 | |
| H5 | C2 | H6 | 109.145 | H7 | C3 | H8 | 119.935 |