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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 | -153.943471 |
| Energy at 298.15K | -153.948523 |
| HF Energy | -153.464630 |
| Nuclear repulsion energy | 74.963322 |
| 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 | 3942 | 3696 | 38.77 | |||
| 2 | A | 3217 | 3017 | 50.94 | |||
| 3 | A | 3202 | 3002 | 16.42 | |||
| 4 | A | 3169 | 2972 | 23.14 | |||
| 5 | A | 3085 | 2893 | 26.41 | |||
| 6 | A | 1557 | 1460 | 1.48 | |||
| 7 | A | 1534 | 1438 | 6.28 | |||
| 8 | A | 1513 | 1419 | 20.46 | |||
| 9 | A | 1449 | 1358 | 1.38 | |||
| 10 | A | 1329 | 1246 | 139.30 | |||
| 11 | A | 1245 | 1167 | 28.75 | |||
| 12 | A | 1099 | 1031 | 23.48 | |||
| 13 | A | 1077 | 1009 | 15.11 | |||
| 14 | A | 961 | 901 | 9.54 | |||
| 15 | A | 675 | 633 | 13.15 | |||
| 16 | A | 419 | 393 | 10.85 | |||
| 17 | A | 364 | 342 | 139.72 | |||
| 18 | A | 193 | 181 | 4.07 |
| A | B | C |
|---|---|---|
| 1.51963 | 0.31651 | 0.27732 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.092 | 0.515 | -0.112 |
| C2 | 1.226 | -0.167 | 0.012 |
| O3 | -1.164 | -0.342 | 0.026 |
| H4 | -0.223 | 1.518 | 0.286 |
| H5 | 1.278 | -1.012 | -0.675 |
| H6 | 2.034 | 0.524 | -0.225 |
| H7 | 1.392 | -0.553 | 1.024 |
| H8 | -1.975 | 0.170 | -0.024 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4896 | 1.3789 | 1.0863 | 2.1273 | 2.1293 | 2.1527 | 1.9163 | C2 | 1.4896 | 2.3962 | 2.2388 | 1.0902 | 1.0892 | 1.0953 | 3.2192 | O3 | 1.3789 | 2.3962 | 2.1001 | 2.6267 | 3.3223 | 2.7519 | 0.9609 | H4 | 1.0863 | 2.2388 | 2.1001 | 3.0939 | 2.5184 | 2.7276 | 2.2320 | H5 | 2.1273 | 1.0902 | 2.6267 | 3.0939 | 1.7701 | 1.7632 | 3.5217 | H6 | 2.1293 | 1.0892 | 3.3223 | 2.5184 | 1.7701 | 1.7694 | 4.0299 | H7 | 2.1527 | 1.0953 | 2.7519 | 2.7276 | 1.7632 | 1.7694 | 3.5999 | H8 | 1.9163 | 3.2192 | 0.9609 | 2.2320 | 3.5217 | 4.0299 | 3.5999 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.132 | C1 | C2 | H6 | 110.356 | |
| C1 | C2 | H7 | 111.869 | C1 | O3 | H8 | 108.648 | |
| C2 | C1 | O3 | 113.246 | C2 | C1 | H4 | 119.903 | |
| O3 | C1 | H4 | 116.331 | H5 | C2 | H6 | 108.619 | |
| H5 | C2 | H7 | 107.571 | H6 | C2 | H7 | 108.187 |