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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -230.899243 |
| Energy at 298.15K | -230.907764 |
| HF Energy | -230.899243 |
| Nuclear repulsion energy | 178.731411 |
| 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 | 3307 | 3185 | 5.26 | |||
| 2 | A | 3213 | 3095 | 0.01 | |||
| 3 | A | 3175 | 3058 | 4.25 | |||
| 4 | A | 3171 | 3054 | 23.27 | |||
| 5 | A | 3120 | 3006 | 17.85 | |||
| 6 | A | 3107 | 2993 | 36.30 | |||
| 7 | A | 3065 | 2952 | 16.82 | |||
| 8 | A | 3044 | 2932 | 38.77 | |||
| 9 | A | 1750 | 1686 | 105.49 | |||
| 10 | A | 1573 | 1515 | 11.33 | |||
| 11 | A | 1563 | 1506 | 16.87 | |||
| 12 | A | 1547 | 1490 | 23.41 | |||
| 13 | A | 1542 | 1486 | 6.78 | |||
| 14 | A | 1510 | 1454 | 0.55 | |||
| 15 | A | 1474 | 1420 | 2.85 | |||
| 16 | A | 1460 | 1407 | 19.95 | |||
| 17 | A | 1316 | 1268 | 169.77 | |||
| 18 | A | 1199 | 1155 | 16.02 | |||
| 19 | A | 1160 | 1117 | 3.36 | |||
| 20 | A | 1112 | 1071 | 89.15 | |||
| 21 | A | 1107 | 1067 | 7.82 | |||
| 22 | A | 1059 | 1021 | 2.19 | |||
| 23 | A | 938 | 904 | 3.02 | |||
| 24 | A | 904 | 871 | 88.58 | |||
| 25 | A | 792 | 763 | 8.93 | |||
| 26 | A | 752 | 725 | 0.92 | |||
| 27 | A | 537 | 517 | 7.34 | |||
| 28 | A | 483 | 465 | 4.14 | |||
| 29 | A | 429 | 413 | 0.69 | |||
| 30 | A | 301 | 290 | 1.91 | |||
| 31 | A | 246 | 237 | 0.49 | |||
| 32 | A | 192 | 185 | 3.28 | |||
| 33 | A | 59 | 57 | 7.40 |
| A | B | C |
|---|---|---|
| 0.27772 | 0.13921 | 0.09771 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.853 | 0.059 | 0.281 |
| H2 | 1.796 | -0.354 | 1.294 |
| H3 | 2.784 | -0.273 | -0.183 |
| H4 | 1.867 | 1.148 | 0.348 |
| O5 | 0.751 | -0.437 | -0.527 |
| C6 | -0.951 | 1.307 | -0.009 |
| H7 | -1.251 | 1.559 | 1.012 |
| H8 | -0.166 | 2.002 | -0.315 |
| H9 | -1.810 | 1.476 | -0.665 |
| C10 | -0.513 | -0.110 | -0.105 |
| C11 | -1.362 | -1.101 | 0.187 |
| H12 | -2.346 | -0.889 | 0.489 |
| H13 | -1.049 | -2.101 | 0.109 |
| C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0952 | 1.0917 | 1.0910 | 1.4537 | 3.0826 | 3.5237 | 2.8648 | 4.0400 | 2.4038 | 3.4195 | 4.3101 | 3.6221 | H2 | 1.0952 | 1.7790 | 1.7765 | 2.1007 | 3.4639 | 3.6083 | 3.4621 | 4.4931 | 2.7110 | 3.4288 | 4.2535 | 3.5428 | H3 | 1.0917 | 1.7790 | 1.7724 | 2.0679 | 4.0585 | 4.5891 | 3.7274 | 4.9388 | 3.3019 | 4.2438 | 5.2104 | 4.2565 | H4 | 1.0910 | 1.7765 | 1.7724 | 2.1264 | 2.8444 | 3.2140 | 2.3023 | 3.8278 | 2.7302 | 3.9384 | 4.6818 | 4.3724 | O5 | 1.4537 | 2.1007 | 2.0679 | 2.1264 | 2.4912 | 3.2182 | 2.6144 | 3.1997 | 1.3722 | 2.3272 | 3.2908 | 2.5326 | C6 | 3.0826 | 3.4639 | 4.0585 | 2.8444 | 2.4912 | 1.0929 | 1.0917 | 1.0944 | 1.4865 | 2.4512 | 2.6489 | 3.4120 | H7 | 3.5237 | 3.6083 | 4.5891 | 3.2140 | 3.2182 | 1.0929 | 1.7696 | 1.7693 | 2.1394 | 2.7872 | 2.7318 | 3.7753 | H8 | 2.8648 | 3.4621 | 3.7274 | 2.3023 | 2.6144 | 1.0917 | 1.7696 | 1.7611 | 2.1508 | 3.3634 | 3.7087 | 4.2187 | H9 | 4.0400 | 4.4931 | 4.9388 | 3.8278 | 3.1997 | 1.0944 | 1.7693 | 1.7611 | 2.1240 | 2.7515 | 2.6854 | 3.7387 | C10 | 2.4038 | 2.7110 | 3.3019 | 2.7302 | 1.3722 | 1.4865 | 2.1394 | 2.1508 | 2.1240 | 1.3372 | 2.0782 | 2.0731 | C11 | 3.4195 | 3.4288 | 4.2438 | 3.9384 | 2.3272 | 2.4512 | 2.7872 | 3.3634 | 2.7515 | 1.3372 | 1.0514 | 1.0509 | H12 | 4.3101 | 4.2535 | 5.2104 | 4.6818 | 3.2908 | 2.6489 | 2.7318 | 3.7087 | 2.6854 | 2.0782 | 1.0514 | 1.8164 | H13 | 3.6221 | 3.5428 | 4.2565 | 4.3724 | 2.5326 | 3.4120 | 3.7753 | 4.2187 | 3.7387 | 2.0731 | 1.0509 | 1.8164 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O5 | C10 | 116.531 | H2 | C1 | H3 | 108.871 | |
| H2 | C1 | H4 | 108.708 | H2 | C1 | O5 | 110.215 | |
| H3 | C1 | H4 | 108.583 | H3 | C1 | O5 | 107.810 | |
| H4 | C1 | O5 | 112.579 | O5 | C10 | C6 | 121.205 | |
| O5 | C10 | C11 | 118.392 | C6 | C10 | C11 | 120.383 | |
| H7 | C6 | H8 | 108.200 | H7 | C6 | H9 | 107.976 | |
| H7 | C6 | C10 | 111.165 | H8 | C6 | H9 | 107.328 | |
| H8 | C6 | C10 | 112.167 | H9 | C6 | C10 | 109.838 | |
| C10 | C11 | H12 | 120.464 | C10 | C11 | H13 | 119.997 | |
| H12 | C11 | H13 | 119.537 |