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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 | -643.278316 |
| Energy at 298.15K | -643.286091 |
| HF Energy | -642.397243 |
| Nuclear repulsion energy | 276.219072 |
| 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' | 3565 | 3382 | ||||
| 2 | A' | 3241 | 3074 | ||||
| 3 | A' | 3128 | 2967 | ||||
| 4 | A' | 1634 | 1550 | ||||
| 5 | A' | 1505 | 1427 | ||||
| 6 | A' | 1414 | 1341 | ||||
| 7 | A' | 1148 | 1089 | ||||
| 8 | A' | 1026 | 973 | ||||
| 9 | A' | 924 | 876 | ||||
| 10 | A' | 754 | 715 | ||||
| 11 | A' | 710 | 673 | ||||
| 12 | A' | 497 | 471 | ||||
| 13 | A' | 473 | 448 | ||||
| 14 | A' | 293 | 278 | ||||
| 15 | A" | 3681 | 3492 | ||||
| 16 | A" | 3248 | 3081 | ||||
| 17 | A" | 1505 | 1428 | ||||
| 18 | A" | 1373 | 1303 | ||||
| 19 | A" | 1124 | 1066 | ||||
| 20 | A" | 1014 | 961 | ||||
| 21 | A" | 396 | 375 | ||||
| 22 | A" | 325 | 308 | ||||
| 23 | A" | 232 | 220 | ||||
| 24 | A" | 156 | 148 |
| A | B | C |
|---|---|---|
| 0.15466 | 0.14455 | 0.14160 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.674 | -0.054 | 0.000 |
| S2 | 0.107 | -0.136 | 0.000 |
| N3 | 0.531 | 1.499 | 0.000 |
| O4 | 0.531 | -0.703 | 1.283 |
| O5 | 0.531 | -0.703 | -1.283 |
| H6 | -2.040 | -1.079 | 0.000 |
| H7 | -2.000 | 0.469 | 0.896 |
| H8 | -2.000 | 0.469 | -0.896 |
| H9 | 1.077 | 1.694 | 0.834 |
| H10 | 1.077 | 1.694 | -0.834 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7827 | 2.6973 | 2.6329 | 2.6329 | 1.0886 | 1.0874 | 1.0874 | 3.3637 | 3.3637 | S2 | 1.7827 | 1.6895 | 1.4659 | 1.4659 | 2.3449 | 2.3681 | 2.3681 | 2.2324 | 2.2324 | N3 | 2.6973 | 1.6895 | 2.5491 | 2.5491 | 3.6414 | 2.8762 | 2.8762 | 1.0154 | 1.0154 | O4 | 2.6329 | 1.4659 | 2.5491 | 2.5669 | 2.8984 | 2.8163 | 3.5400 | 2.4985 | 3.2443 | O5 | 2.6329 | 1.4659 | 2.5491 | 2.5669 | 2.8984 | 3.5400 | 2.8163 | 3.2443 | 2.4985 | H6 | 1.0886 | 2.3449 | 3.6414 | 2.8984 | 2.8984 | 1.7890 | 1.7890 | 4.2540 | 4.2540 | H7 | 1.0874 | 2.3681 | 2.8762 | 2.8163 | 3.5400 | 1.7890 | 1.7922 | 3.3120 | 3.7363 | H8 | 1.0874 | 2.3681 | 2.8762 | 3.5400 | 2.8163 | 1.7890 | 1.7922 | 3.7363 | 3.3120 | H9 | 3.3637 | 2.2324 | 1.0154 | 2.4985 | 3.2443 | 4.2540 | 3.3120 | 3.7363 | 1.6685 | H10 | 3.3637 | 2.2324 | 1.0154 | 3.2443 | 2.4985 | 4.2540 | 3.7363 | 3.3120 | 1.6685 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.906 | C1 | S2 | O4 | 107.884 | |
| C1 | S2 | O5 | 107.884 | S2 | C1 | H6 | 107.006 | |
| S2 | C1 | H7 | 108.769 | S2 | C1 | H8 | 108.769 | |
| S2 | N3 | H9 | 108.664 | S2 | N3 | H10 | 108.664 | |
| N3 | S2 | O4 | 107.558 | N3 | S2 | O5 | 107.558 | |
| O4 | S2 | O5 | 122.212 | H6 | C1 | H7 | 110.596 | |
| H6 | C1 | H8 | 110.596 | H7 | C1 | H8 | 110.986 | |
| H9 | N3 | H10 | 110.491 |