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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 | -191.218141 |
| Energy at 298.15K | -191.225134 |
| HF Energy | -190.830183 |
| Nuclear repulsion energy | 122.499648 |
| 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 | 3494 | 3335 | 1.48 | |||
| 2 | A | 3315 | 3164 | 7.58 | |||
| 3 | A | 3298 | 3148 | 1.77 | |||
| 4 | A | 3214 | 3068 | 3.42 | |||
| 5 | A | 3204 | 3058 | 7.11 | |||
| 6 | A | 3183 | 3039 | 31.34 | |||
| 7 | A | 1558 | 1487 | 4.78 | |||
| 8 | A | 1538 | 1468 | 3.73 | |||
| 9 | A | 1464 | 1397 | 3.10 | |||
| 10 | A | 1329 | 1269 | 57.54 | |||
| 11 | A | 1242 | 1185 | 0.45 | |||
| 12 | A | 1210 | 1155 | 3.91 | |||
| 13 | A | 1193 | 1139 | 4.01 | |||
| 14 | A | 1179 | 1126 | 56.97 | |||
| 15 | A | 1143 | 1091 | 4.11 | |||
| 16 | A | 1125 | 1074 | 22.66 | |||
| 17 | A | 964 | 920 | 8.75 | |||
| 18 | A | 927 | 885 | 23.83 | |||
| 19 | A | 848 | 810 | 10.00 | |||
| 20 | A | 825 | 787 | 3.46 | |||
| 21 | A | 768 | 733 | 5.81 | |||
| 22 | A | 400 | 382 | 24.81 | |||
| 23 | A | 379 | 362 | 10.99 | |||
| 24 | A | 345 | 329 | 126.36 |
| A | B | C |
|---|---|---|
| 0.54340 | 0.22327 | 0.19292 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.228 | -0.004 | 0.502 |
| C2 | 0.913 | -0.760 | -0.138 |
| C3 | 0.908 | 0.780 | -0.149 |
| O4 | -1.487 | -0.112 | -0.201 |
| H5 | -0.282 | 0.004 | 1.587 |
| H6 | 1.621 | -1.275 | 0.499 |
| H7 | 0.667 | -1.246 | -1.073 |
| H8 | 1.606 | 1.306 | 0.491 |
| H9 | 0.682 | 1.251 | -1.098 |
| H10 | -1.956 | 0.757 | -0.093 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5104 | 1.5261 | 1.4456 | 1.0867 | 2.2432 | 2.1958 | 2.2537 | 2.2276 | 1.9796 | C2 | 1.5104 | 1.5399 | 2.4864 | 2.2328 | 1.0823 | 1.0823 | 2.2673 | 2.2400 | 3.2455 | C3 | 1.5261 | 1.5399 | 2.5563 | 2.2438 | 2.2693 | 2.2397 | 1.0828 | 1.0829 | 2.8649 | O4 | 1.4456 | 2.4864 | 2.5563 | 2.1587 | 3.3908 | 2.5854 | 3.4719 | 2.7145 | 0.9934 | H5 | 1.0867 | 2.2328 | 2.2438 | 2.1587 | 2.5376 | 3.0881 | 2.5425 | 3.1138 | 2.4880 | H6 | 2.2432 | 1.0823 | 2.2693 | 3.3908 | 2.5376 | 1.8387 | 2.5803 | 3.1318 | 4.1558 | H7 | 2.1958 | 1.0823 | 2.2397 | 2.5854 | 3.0881 | 1.8387 | 3.1363 | 2.4969 | 3.4426 | H8 | 2.2537 | 2.2673 | 1.0828 | 3.4719 | 2.5425 | 2.5803 | 3.1363 | 1.8383 | 3.6512 | H9 | 2.2276 | 2.2400 | 1.0829 | 2.7145 | 3.1138 | 3.1318 | 2.4969 | 1.8383 | 2.8665 | H10 | 1.9796 | 3.2455 | 2.8649 | 0.9934 | 2.4880 | 4.1558 | 3.4426 | 3.6512 | 2.8665 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.034 | C1 | C2 | H6 | 118.886 | |
| C1 | C2 | H7 | 114.754 | C1 | C3 | C2 | 59.022 | |
| C1 | C3 | H8 | 118.514 | C1 | C3 | H9 | 116.221 | |
| C1 | O4 | H10 | 107.050 | C2 | C1 | C3 | 60.944 | |
| C2 | C1 | O4 | 114.501 | C2 | C1 | H5 | 117.649 | |
| C2 | C3 | H8 | 118.614 | C2 | C3 | H9 | 116.218 | |
| C3 | C1 | O4 | 118.650 | C3 | C1 | H5 | 117.363 | |
| C3 | C2 | H6 | 118.826 | C3 | C2 | H7 | 116.233 | |
| O4 | C1 | H5 | 116.240 | H6 | C2 | H7 | 116.307 | |
| H8 | C3 | H9 | 116.164 |