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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 | -267.689070 |
| Energy at 298.15K | -267.695901 |
| HF Energy | -266.895437 |
| Nuclear repulsion energy | 181.641522 |
| 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' | 3233 | 3072 | 14.99 | |||
| 2 | A' | 3225 | 3065 | 4.98 | |||
| 3 | A' | 3104 | 2950 | 28.99 | |||
| 4 | A' | 3103 | 2948 | 0.53 | |||
| 5 | A' | 1827 | 1736 | 199.14 | |||
| 6 | A' | 1544 | 1467 | 9.14 | |||
| 7 | A' | 1514 | 1439 | 20.67 | |||
| 8 | A' | 1511 | 1436 | 11.85 | |||
| 9 | A' | 1434 | 1363 | 71.95 | |||
| 10 | A' | 1302 | 1238 | 333.76 | |||
| 11 | A' | 1236 | 1175 | 1.02 | |||
| 12 | A' | 1105 | 1050 | 68.56 | |||
| 13 | A' | 1008 | 958 | 2.13 | |||
| 14 | A' | 878 | 834 | 23.25 | |||
| 15 | A' | 656 | 623 | 6.52 | |||
| 16 | A' | 431 | 410 | 5.83 | |||
| 17 | A' | 296 | 281 | 11.48 | |||
| 18 | A" | 3197 | 3038 | 21.49 | |||
| 19 | A" | 3188 | 3030 | 4.75 | |||
| 20 | A" | 1529 | 1453 | 9.32 | |||
| 21 | A" | 1513 | 1438 | 10.64 | |||
| 22 | A" | 1206 | 1146 | 0.98 | |||
| 23 | A" | 1084 | 1030 | 5.82 | |||
| 24 | A" | 609 | 579 | 4.95 | |||
| 25 | A" | 185 | 176 | 5.25 | |||
| 26 | A" | 163 | 155 | 2.22 | |||
| 27 | A" | 49 | 47 | 0.63 |
| A | B | C |
|---|---|---|
| 0.33907 | 0.14009 | 0.10295 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.136 | 1.463 | 0.000 |
| C2 | 0.000 | 0.491 | 0.000 |
| O3 | -1.180 | 0.766 | 0.000 |
| O4 | 0.484 | -0.776 | 0.000 |
| C5 | -0.529 | -1.775 | 0.000 |
| H6 | 0.740 | 2.477 | 0.000 |
| H7 | 1.761 | 1.311 | 0.882 |
| H8 | 1.761 | 1.311 | -0.882 |
| H9 | -0.013 | -2.732 | 0.000 |
| H10 | -1.160 | -1.683 | 0.886 |
| H11 | -1.160 | -1.683 | -0.886 |
| C1 | C2 | O3 | O4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4948 | 2.4183 | 2.3317 | 3.6408 | 1.0885 | 1.0917 | 1.0917 | 4.3496 | 3.9940 | 3.9940 | C2 | 1.4948 | 1.2119 | 1.3561 | 2.3268 | 2.1197 | 2.1336 | 2.1336 | 3.2232 | 2.6186 | 2.6186 | O3 | 2.4183 | 1.2119 | 2.2689 | 2.6231 | 2.5721 | 3.1187 | 3.1187 | 3.6882 | 2.6050 | 2.6050 | O4 | 2.3317 | 1.3561 | 2.2689 | 1.4231 | 3.2631 | 2.6009 | 2.6009 | 2.0186 | 2.0762 | 2.0762 | C5 | 3.6408 | 2.3268 | 2.6231 | 1.4231 | 4.4375 | 3.9432 | 3.9432 | 1.0880 | 1.0912 | 1.0912 | H6 | 1.0885 | 2.1197 | 2.5721 | 3.2631 | 4.4375 | 1.7829 | 1.7829 | 5.2636 | 4.6588 | 4.6588 | H7 | 1.0917 | 2.1336 | 3.1187 | 2.6009 | 3.9432 | 1.7829 | 1.7636 | 4.5028 | 4.1832 | 4.5414 | H8 | 1.0917 | 2.1336 | 3.1187 | 2.6009 | 3.9432 | 1.7829 | 1.7636 | 4.5028 | 4.5414 | 4.1832 | H9 | 4.3496 | 3.2232 | 3.6882 | 2.0186 | 1.0880 | 5.2636 | 4.5028 | 4.5028 | 1.7891 | 1.7891 | H10 | 3.9940 | 2.6186 | 2.6050 | 2.0762 | 1.0912 | 4.6588 | 4.1832 | 4.5414 | 1.7891 | 1.7723 | H11 | 3.9940 | 2.6186 | 2.6050 | 2.0762 | 1.0912 | 4.6588 | 4.5414 | 4.1832 | 1.7891 | 1.7723 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 126.304 | C1 | C2 | O4 | 109.648 | |
| C2 | C1 | H6 | 109.273 | C2 | C1 | H7 | 110.181 | |
| C2 | C1 | H8 | 110.181 | C2 | O4 | C5 | 113.672 | |
| O3 | C2 | O4 | 124.047 | O4 | C5 | H9 | 106.238 | |
| O4 | C5 | H10 | 110.637 | O4 | C5 | H11 | 110.637 | |
| H6 | C1 | H7 | 109.723 | H6 | C1 | H8 | 109.723 | |
| H7 | C1 | H8 | 107.743 | H9 | C5 | H10 | 110.368 | |
| H9 | C5 | H11 | 110.368 | H10 | C5 | H11 | 108.591 |
Electronic state