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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 | -153.914473 |
| Energy at 298.15K | -153.919557 |
| HF Energy | -153.487042 |
| Nuclear repulsion energy | 75.243840 |
| 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 | 4003 | 3719 | 40.87 | |||
| 2 | A | 3215 | 2987 | 58.12 | |||
| 3 | A | 3200 | 2973 | 11.74 | |||
| 4 | A | 3165 | 2941 | 22.64 | |||
| 5 | A | 3083 | 2865 | 31.71 | |||
| 6 | A | 1563 | 1452 | 3.14 | |||
| 7 | A | 1538 | 1429 | 14.39 | |||
| 8 | A | 1528 | 1420 | 14.41 | |||
| 9 | A | 1461 | 1358 | 1.45 | |||
| 10 | A | 1367 | 1270 | 174.73 | |||
| 11 | A | 1261 | 1172 | 29.44 | |||
| 12 | A | 1116 | 1037 | 24.81 | |||
| 13 | A | 1084 | 1007 | 10.77 | |||
| 14 | A | 971 | 902 | 8.01 | |||
| 15 | A | 673 | 626 | 14.82 | |||
| 16 | A | 428 | 398 | 13.92 | |||
| 17 | A | 377 | 350 | 162.34 | |||
| 18 | A | 192 | 178 | 4.94 |
| A | B | C |
|---|---|---|
| 1.53711 | 0.31804 | 0.27904 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.096 | 0.511 | -0.112 |
| C2 | 1.224 | -0.165 | 0.012 |
| O3 | -1.159 | -0.339 | 0.026 |
| H4 | -0.231 | 1.513 | 0.284 |
| H5 | 1.279 | -1.012 | -0.670 |
| H6 | 2.031 | 0.526 | -0.227 |
| H7 | 1.390 | -0.547 | 1.025 |
| H8 | -1.971 | 0.154 | -0.024 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4879 | 1.3676 | 1.0860 | 2.1264 | 2.1304 | 2.1490 | 1.9105 | C2 | 1.4879 | 2.3895 | 2.2370 | 1.0896 | 1.0886 | 1.0952 | 3.2110 | O3 | 1.3676 | 2.3895 | 2.0873 | 2.6236 | 3.3150 | 2.7457 | 0.9509 | H4 | 1.0860 | 2.2370 | 2.0873 | 3.0930 | 2.5204 | 2.7235 | 2.2292 | H5 | 2.1264 | 1.0896 | 2.6236 | 3.0930 | 1.7685 | 1.7616 | 3.5128 | H6 | 2.1304 | 1.0886 | 3.3150 | 2.5204 | 1.7685 | 1.7686 | 4.0244 | H7 | 2.1490 | 1.0952 | 2.7457 | 2.7235 | 1.7616 | 1.7686 | 3.5898 | H8 | 1.9105 | 3.2110 | 0.9509 | 2.2292 | 3.5128 | 4.0244 | 3.5898 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.217 | C1 | C2 | H6 | 110.599 | |
| C1 | C2 | H7 | 111.703 | C1 | O3 | H8 | 109.662 | |
| C2 | C1 | O3 | 113.543 | C2 | C1 | H4 | 119.899 | |
| O3 | C1 | H4 | 116.097 | H5 | C2 | H6 | 108.561 | |
| H5 | C2 | H7 | 107.472 | H6 | C2 | H7 | 108.174 |