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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 | -60.734191 |
| Energy at 298.15K | |
| HF Energy | -60.246663 |
| Nuclear repulsion energy | 96.616695 |
| 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' | 3653 | 3530 | 29.02 | |||
| 2 | A' | 3641 | 3518 | 53.44 | |||
| 3 | A' | 3093 | 2989 | 31.03 | |||
| 4 | A' | 1655 | 1599 | 165.09 | |||
| 5 | A' | 1526 | 1475 | 15.27 | |||
| 6 | A' | 1444 | 1395 | 3.91 | |||
| 7 | A' | 1308 | 1264 | 82.85 | |||
| 8 | A' | 1278 | 1235 | 48.12 | |||
| 9 | A' | 1103 | 1066 | 179.96 | |||
| 10 | A' | 1002 | 968 | 237.20 | |||
| 11 | A' | 837 | 809 | 16.84 | |||
| 12 | A' | 599 | 579 | 14.35 | |||
| 13 | A' | 437 | 423 | 33.08 | |||
| 14 | A' | 256 | 248 | 7.92 | |||
| 15 | A" | 3164 | 3057 | 23.27 | |||
| 16 | A" | 1214 | 1173 | 1.75 | |||
| 17 | A" | 1060 | 1025 | 0.32 | |||
| 18 | A" | 617 | 596 | 217.03 | |||
| 19 | A" | 496 | 479 | 8.87 | |||
| 20 | A" | 185 | 179 | 66.40 | |||
| 21 | A" | 132i | 128i | 110.92 |
| A | B | C |
|---|---|---|
| 0.32473 | 0.12471 | 0.09172 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.608 | -0.890 | 0.000 |
| C2 | 0.000 | 0.536 | 0.000 |
| O3 | -1.014 | 1.519 | 0.000 |
| O4 | 1.239 | 0.808 | 0.000 |
| O5 | 0.450 | -1.924 | 0.000 |
| H6 | -1.235 | -1.015 | 0.903 |
| H7 | -1.235 | -1.015 | -0.903 |
| H8 | 1.347 | -1.505 | 0.000 |
| H9 | -0.629 | 2.434 | 0.000 |
| C1 | C2 | O3 | O4 | O5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5504 | 2.4439 | 2.5091 | 1.4786 | 1.1070 | 1.1070 | 2.0485 | 3.3246 | C2 | 1.5504 | 1.4124 | 1.2686 | 2.5011 | 2.1791 | 2.1791 | 2.4449 | 1.9995 | O3 | 2.4439 | 1.4124 | 2.3623 | 3.7418 | 2.7000 | 2.7000 | 3.8362 | 0.9926 | O4 | 2.5091 | 1.2686 | 2.3623 | 2.8445 | 3.2038 | 3.2038 | 2.3155 | 2.4760 | O5 | 1.4786 | 2.5011 | 3.7418 | 2.8445 | 2.1167 | 2.1167 | 0.9906 | 4.4898 | H6 | 1.1070 | 2.1791 | 2.7000 | 3.2038 | 2.1167 | 1.8064 | 2.7789 | 3.6171 | H7 | 1.1070 | 2.1791 | 2.7000 | 3.2038 | 2.1167 | 1.8064 | 2.7789 | 3.6171 | H8 | 2.0485 | 2.4449 | 3.8362 | 2.3155 | 0.9906 | 2.7789 | 2.7789 | 4.4063 | H9 | 3.3246 | 1.9995 | 0.9926 | 2.4760 | 4.4898 | 3.6171 | 3.6171 | 4.4063 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 111.058 | C1 | C2 | O4 | 125.470 | |
| C1 | O5 | H8 | 110.562 | C2 | C1 | O5 | 111.295 | |
| C2 | C1 | H6 | 109.029 | C2 | C1 | H7 | 109.029 | |
| C2 | O3 | H9 | 111.286 | O3 | C2 | O4 | 123.472 | |
| O5 | C1 | H6 | 109.055 | O5 | C1 | H7 | 109.055 | |
| H6 | C1 | H7 | 109.352 |