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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 | -191.261471 |
| Energy at 298.15K | -191.268397 |
| HF Energy | -190.828944 |
| Nuclear repulsion energy | 121.997688 |
| 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 | 3437 | 3334 | ||||
| 2 | A | 3258 | 3159 | ||||
| 3 | A | 3240 | 3142 | ||||
| 4 | A | 3160 | 3064 | ||||
| 5 | A | 3149 | 3054 | ||||
| 6 | A | 3124 | 3030 | ||||
| 7 | A | 1532 | 1486 | ||||
| 8 | A | 1512 | 1466 | ||||
| 9 | A | 1444 | 1400 | ||||
| 10 | A | 1317 | 1277 | ||||
| 11 | A | 1220 | 1183 | ||||
| 12 | A | 1188 | 1152 | ||||
| 13 | A | 1172 | 1136 | ||||
| 14 | A | 1153 | 1118 | ||||
| 15 | A | 1123 | 1089 | ||||
| 16 | A | 1103 | 1070 | ||||
| 17 | A | 942 | 913 | ||||
| 18 | A | 909 | 882 | ||||
| 19 | A | 828 | 803 | ||||
| 20 | A | 805 | 781 | ||||
| 21 | A | 749 | 727 | ||||
| 22 | A | 392 | 380 | ||||
| 23 | A | 370 | 359 | ||||
| 24 | A | 340 | 330 |
| A | B | C |
|---|---|---|
| 0.53783 | 0.22171 | 0.19150 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.230 | -0.004 | 0.505 |
| C2 | 0.916 | -0.764 | -0.138 |
| C3 | 0.912 | 0.784 | -0.150 |
| O4 | -1.491 | -0.112 | -0.203 |
| H5 | -0.286 | 0.002 | 1.595 |
| H6 | 1.625 | -1.281 | 0.501 |
| H7 | 0.669 | -1.252 | -1.077 |
| H8 | 1.614 | 1.310 | 0.492 |
| H9 | 0.685 | 1.258 | -1.101 |
| H10 | -1.960 | 0.760 | -0.093 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5185 | 1.5344 | 1.4499 | 1.0910 | 2.2532 | 2.2068 | 2.2642 | 2.2383 | 1.9832 | C2 | 1.5185 | 1.5481 | 2.4943 | 2.2437 | 1.0864 | 1.0861 | 2.2773 | 2.2513 | 3.2550 | C3 | 1.5344 | 1.5481 | 2.5654 | 2.2560 | 2.2799 | 2.2505 | 1.0869 | 1.0869 | 2.8727 | O4 | 1.4499 | 2.4943 | 2.5654 | 2.1670 | 3.4023 | 2.5940 | 3.4852 | 2.7242 | 0.9964 | H5 | 1.0910 | 2.2437 | 2.2560 | 2.1670 | 2.5489 | 3.1018 | 2.5564 | 3.1286 | 2.4954 | H6 | 2.2532 | 1.0864 | 2.2799 | 3.4023 | 2.5489 | 1.8453 | 2.5910 | 3.1462 | 4.1686 | H7 | 2.2068 | 1.0861 | 2.2505 | 2.5940 | 3.1018 | 1.8453 | 3.1495 | 2.5104 | 3.4537 | H8 | 2.2642 | 2.2773 | 1.0869 | 3.4852 | 2.5564 | 2.5910 | 3.1495 | 1.8451 | 3.6632 | H9 | 2.2383 | 2.2513 | 1.0869 | 2.7242 | 3.1286 | 3.1462 | 2.5104 | 1.8451 | 2.8742 | H10 | 1.9832 | 3.2550 | 2.8727 | 0.9964 | 2.4954 | 4.1686 | 3.4537 | 3.6632 | 2.8742 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.037 | C1 | C2 | H6 | 118.829 | |
| C1 | C2 | H7 | 114.813 | C1 | C3 | C2 | 59.025 | |
| C1 | C3 | H8 | 118.496 | C1 | C3 | H9 | 116.235 | |
| C1 | O4 | H10 | 106.862 | C2 | C1 | C3 | 60.938 | |
| C2 | C1 | O4 | 114.324 | C2 | C1 | H5 | 117.658 | |
| C2 | C3 | H8 | 118.546 | C2 | C3 | H9 | 116.291 | |
| C3 | C1 | O4 | 118.526 | C3 | C1 | H5 | 117.479 | |
| C3 | C2 | H6 | 118.812 | C3 | C2 | H7 | 116.275 | |
| O4 | C1 | H5 | 116.339 | H6 | C2 | H7 | 116.288 | |
| H8 | C3 | H9 | 116.162 |