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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 | CS | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -303.672391 |
| Energy at 298.15K | |
| HF Energy | -302.729611 |
| Nuclear repulsion energy | 179.976990 |
| 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' | 3795 | 3595 | 49.87 | |||
| 2 | A' | 3778 | 3578 | 67.28 | |||
| 3 | A' | 3085 | 2922 | 25.76 | |||
| 4 | A' | 1842 | 1744 | 245.94 | |||
| 5 | A' | 1538 | 1457 | 8.42 | |||
| 6 | A' | 1512 | 1432 | 12.17 | |||
| 7 | A' | 1387 | 1314 | 125.31 | |||
| 8 | A' | 1324 | 1254 | 40.81 | |||
| 9 | A' | 1215 | 1151 | 155.58 | |||
| 10 | A' | 1148 | 1087 | 230.73 | |||
| 11 | A' | 886 | 839 | 37.28 | |||
| 12 | A' | 661 | 626 | 19.86 | |||
| 13 | A' | 483 | 457 | 28.12 | |||
| 14 | A' | 290 | 275 | 7.86 | |||
| 15 | A" | 3128 | 2962 | 18.02 | |||
| 16 | A" | 1275 | 1207 | 0.54 | |||
| 17 | A" | 1066 | 1009 | 1.05 | |||
| 18 | A" | 682 | 646 | 155.93 | |||
| 19 | A" | 516 | 488 | 8.74 | |||
| 20 | A" | 245 | 232 | 73.71 | |||
| 21 | A" | 90i | 85i | 46.05 |
| A | B | C |
|---|---|---|
| 0.35587 | 0.13579 | 0.10012 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.594 | -0.865 | 0.000 |
| C2 | 0.000 | 0.523 | 0.000 |
| O3 | -0.943 | 1.478 | 0.000 |
| O4 | 1.190 | 0.744 | 0.000 |
| O5 | 0.411 | -1.844 | 0.000 |
| H6 | -1.234 | -0.963 | 0.884 |
| H7 | -1.234 | -0.963 | -0.884 |
| H8 | 1.256 | -1.381 | 0.000 |
| H9 | -0.489 | 2.331 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5095 | 2.3683 | 2.4024 | 1.4026 | 1.0955 | 1.0955 | 1.9198 | 3.1979 | C2 | 1.5095 | 1.3418 | 1.2107 | 2.4026 | 2.1237 | 2.1237 | 2.2806 | 1.8732 | O3 | 2.3683 | 1.3418 | 2.2560 | 3.5869 | 2.6114 | 2.6114 | 3.6061 | 0.9673 | O4 | 2.4024 | 1.2107 | 2.2560 | 2.7034 | 3.0936 | 3.0936 | 2.1260 | 2.3105 | O5 | 1.4026 | 2.4026 | 3.5869 | 2.7034 | 2.0643 | 2.0643 | 0.9639 | 4.2713 | H6 | 1.0955 | 2.1237 | 2.6114 | 3.0936 | 2.0643 | 1.7670 | 2.6744 | 3.4908 | H7 | 1.0955 | 2.1237 | 2.6114 | 3.0936 | 2.0643 | 1.7670 | 2.6744 | 3.4908 | H8 | 1.9198 | 2.2806 | 3.6061 | 2.1260 | 0.9639 | 2.6744 | 2.6744 | 4.1015 | H9 | 3.1979 | 1.8732 | 0.9673 | 2.3105 | 4.2713 | 3.4908 | 3.4908 | 4.1015 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.184 | C1 | C2 | O4 | 123.681 | |
| C1 | O5 | H8 | 106.973 | C2 | C1 | O5 | 111.131 | |
| C2 | C1 | H6 | 108.172 | C2 | C1 | H7 | 108.172 | |
| C2 | O3 | H9 | 107.316 | O3 | C2 | O4 | 124.135 | |
| O5 | C1 | H6 | 110.857 | O5 | C1 | H7 | 110.857 | |
| H6 | C1 | H7 | 107.517 |