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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 | -154.093802 |
| Energy at 298.15K | |
| HF Energy | -153.519438 |
| Nuclear repulsion energy | 74.162964 |
| 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' | 3146 | 2938 | 20.53 | |||
| 2 | A' | 3068 | 2865 | 11.45 | |||
| 3 | A' | 3011 | 2811 | 19.91 | |||
| 4 | A' | 1520 | 1420 | 4.77 | |||
| 5 | A' | 1451 | 1355 | 21.89 | |||
| 6 | A' | 1430 | 1336 | 8.98 | |||
| 7 | A' | 1399 | 1306 | 3.17 | |||
| 8 | A' | 1123 | 1049 | 7.09 | |||
| 9 | A' | 1101 | 1028 | 16.72 | |||
| 10 | A' | 911 | 851 | 0.33 | |||
| 11 | A' | 432 | 403 | 5.52 | |||
| 12 | A" | 3156 | 2947 | 22.75 | |||
| 13 | A" | 3041 | 2840 | 8.42 | |||
| 14 | A" | 1509 | 1409 | 5.47 | |||
| 15 | A" | 1280 | 1195 | 0.56 | |||
| 16 | A" | 878 | 820 | 0.01 | |||
| 17 | A" | 250 | 234 | 3.67 | |||
| 18 | A" | 347i | 324i | 23.78 |
| A | B | C |
|---|---|---|
| 1.30725 | 0.32092 | 0.28465 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.049 | -0.576 | 0.000 |
| C2 | 0.000 | 0.522 | 0.000 |
| O3 | -1.305 | 0.065 | 0.000 |
| H4 | 2.053 | -0.149 | 0.000 |
| H5 | 0.942 | -1.205 | 0.883 |
| H6 | 0.942 | -1.205 | -0.883 |
| H7 | 0.104 | 1.181 | 0.871 |
| H8 | 0.104 | 1.181 | -0.871 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5192 | 2.4401 | 1.0904 | 1.0889 | 1.0889 | 2.1772 | 2.1772 | C2 | 1.5192 | 1.3830 | 2.1599 | 2.1561 | 2.1561 | 1.0973 | 1.0973 | O3 | 2.4401 | 1.3830 | 3.3646 | 2.7274 | 2.7274 | 1.9981 | 1.9981 | H4 | 1.0904 | 2.1599 | 3.3646 | 1.7683 | 1.7683 | 2.5150 | 2.5150 | H5 | 1.0889 | 2.1561 | 2.7274 | 1.7683 | 1.7655 | 2.5284 | 3.0772 | H6 | 1.0889 | 2.1561 | 2.7274 | 1.7683 | 1.7655 | 3.0772 | 2.5284 | H7 | 2.1772 | 1.0973 | 1.9981 | 2.5150 | 2.5284 | 3.0772 | 1.7427 | H8 | 2.1772 | 1.0973 | 1.9981 | 2.5150 | 3.0772 | 2.5284 | 1.7427 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.356 | C1 | C2 | H7 | 111.614 | |
| C1 | C2 | H8 | 111.614 | C2 | C1 | H4 | 110.639 | |
| C2 | C1 | H5 | 110.434 | C2 | C1 | H6 | 110.434 | |
| O3 | C2 | H7 | 106.768 | O3 | C2 | H8 | 106.768 | |
| H4 | C1 | H5 | 108.469 | H4 | C1 | H6 | 108.469 | |
| H5 | C1 | H6 | 108.324 | H7 | C2 | H8 | 105.142 |