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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 | -153.695518 |
| Energy at 298.15K | -153.700495 |
| HF Energy | -153.418777 |
| Nuclear repulsion energy | 73.117714 |
| 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 | 3684 | 3556 | 24.46 | |||
| 2 | A | 3159 | 3049 | 75.68 | |||
| 3 | A | 3140 | 3031 | 5.94 | |||
| 4 | A | 3102 | 2994 | 30.82 | |||
| 5 | A | 3005 | 2901 | 28.02 | |||
| 6 | A | 1537 | 1483 | 4.84 | |||
| 7 | A | 1514 | 1461 | 10.03 | |||
| 8 | A | 1471 | 1420 | 21.61 | |||
| 9 | A | 1421 | 1372 | 5.46 | |||
| 10 | A | 1275 | 1231 | 73.62 | |||
| 11 | A | 1151 | 1111 | 60.38 | |||
| 12 | A | 1094 | 1056 | 5.11 | |||
| 13 | A | 1064 | 1027 | 68.20 | |||
| 14 | A | 910 | 878 | 20.72 | |||
| 15 | A | 684 | 660 | 17.28 | |||
| 16 | A | 405 | 391 | 20.38 | |||
| 17 | A | 365 | 352 | 201.79 | |||
| 18 | A | 174 | 168 | 6.81 |
| A | B | C |
|---|---|---|
| 1.43504 | 0.30196 | 0.26382 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.074 | 0.544 | -0.112 |
| C2 | 1.251 | -0.183 | 0.012 |
| O3 | -1.197 | -0.343 | 0.028 |
| H4 | -0.205 | 1.554 | 0.298 |
| H5 | 1.269 | -1.053 | -0.665 |
| H6 | 2.077 | 0.497 | -0.257 |
| H7 | 1.423 | -0.550 | 1.043 |
| H8 | -2.055 | 0.131 | -0.042 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5159 | 1.4377 | 1.0984 | 2.1584 | 2.1566 | 2.1846 | 2.0246 | C2 | 1.5159 | 2.4531 | 2.2840 | 1.1029 | 1.1032 | 1.1085 | 3.3211 | O3 | 1.4377 | 2.4531 | 2.1578 | 2.6581 | 3.3922 | 2.8173 | 0.9829 | H4 | 1.0984 | 2.2840 | 2.1578 | 3.1460 | 2.5756 | 2.7627 | 2.3585 | H5 | 2.1584 | 1.1029 | 2.6581 | 3.1460 | 1.7951 | 1.7877 | 3.5832 | H6 | 2.1566 | 1.1032 | 3.3922 | 2.5756 | 1.7951 | 1.7933 | 4.1539 | H7 | 2.1846 | 1.1085 | 2.8173 | 2.7627 | 1.7877 | 1.7933 | 3.7066 | H8 | 2.0246 | 3.3211 | 0.9829 | 2.3585 | 3.5832 | 4.1539 | 3.7066 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.016 | C1 | C2 | H6 | 109.855 | |
| C1 | C2 | H7 | 111.755 | C1 | O3 | H8 | 112.156 | |
| C2 | C1 | O3 | 112.284 | C2 | C1 | H4 | 120.949 | |
| O3 | C1 | H4 | 115.965 | H5 | C2 | H6 | 108.916 | |
| H5 | C2 | H7 | 107.875 | H6 | C2 | H7 | 108.350 |