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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -643.268553 |
| Energy at 298.15K | -643.276274 |
| HF Energy | -642.400946 |
| Nuclear repulsion energy | 274.679509 |
| 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' | 3513 | 3370 | 25.75 | |||
| 2 | A' | 3211 | 3080 | 0.43 | |||
| 3 | A' | 3094 | 2968 | 0.94 | |||
| 4 | A' | 1600 | 1535 | 26.74 | |||
| 5 | A' | 1455 | 1396 | 5.17 | |||
| 6 | A' | 1352 | 1297 | 9.78 | |||
| 7 | A' | 1126 | 1080 | 179.36 | |||
| 8 | A' | 984 | 944 | 24.88 | |||
| 9 | A' | 920 | 883 | 77.58 | |||
| 10 | A' | 757 | 726 | 147.07 | |||
| 11 | A' | 718 | 689 | 76.74 | |||
| 12 | A' | 486 | 466 | 54.33 | |||
| 13 | A' | 463 | 445 | 22.12 | |||
| 14 | A' | 293 | 281 | 4.56 | |||
| 15 | A" | 3619 | 3472 | 36.36 | |||
| 16 | A" | 3220 | 3089 | 0.61 | |||
| 17 | A" | 1455 | 1396 | 1.46 | |||
| 18 | A" | 1346 | 1291 | 201.96 | |||
| 19 | A" | 1118 | 1072 | 10.84 | |||
| 20 | A" | 968 | 929 | 0.50 | |||
| 21 | A" | 386 | 370 | 0.71 | |||
| 22 | A" | 314 | 302 | 2.72 | |||
| 23 | A" | 220 | 211 | 0.63 | |||
| 24 | A" | 156 | 150 | 45.57 |
| A | B | C |
|---|---|---|
| 0.15222 | 0.14325 | 0.14075 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.679 | -0.036 | 0.000 |
| S2 | 0.107 | -0.139 | 0.000 |
| N3 | 0.530 | 1.511 | 0.000 |
| O4 | 0.530 | -0.712 | 1.291 |
| O5 | 0.530 | -0.712 | -1.291 |
| H6 | -2.054 | -1.072 | 0.000 |
| H7 | -1.998 | 0.495 | 0.909 |
| H8 | -1.998 | 0.495 | -0.909 |
| H9 | 1.107 | 1.667 | 0.832 |
| H10 | 1.107 | 1.667 | -0.832 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7888 | 2.6968 | 2.6462 | 2.6462 | 1.1015 | 1.1001 | 1.1001 | 3.3696 | 3.3696 | S2 | 1.7888 | 1.7037 | 1.4747 | 1.4747 | 2.3538 | 2.3788 | 2.3788 | 2.2261 | 2.2261 | N3 | 2.6968 | 1.7037 | 2.5709 | 2.5709 | 3.6536 | 2.8719 | 2.8719 | 1.0244 | 1.0244 | O4 | 2.6462 | 1.4747 | 2.5709 | 2.5830 | 2.9112 | 2.8271 | 3.5620 | 2.4908 | 3.2407 | O5 | 2.6462 | 1.4747 | 2.5709 | 2.5830 | 2.9112 | 3.5620 | 2.8271 | 3.2407 | 2.4908 | H6 | 1.1015 | 2.3538 | 3.6536 | 2.9112 | 2.9112 | 1.8122 | 1.8122 | 4.2647 | 4.2647 | H7 | 1.1001 | 2.3788 | 2.8719 | 2.8271 | 3.5620 | 1.8122 | 1.8176 | 3.3196 | 3.7475 | H8 | 1.1001 | 2.3788 | 2.8719 | 3.5620 | 2.8271 | 1.8122 | 1.8176 | 3.7475 | 3.3196 | H9 | 3.3696 | 2.2261 | 1.0244 | 2.4908 | 3.2407 | 4.2647 | 3.3196 | 3.7475 | 1.6639 | H10 | 3.3696 | 2.2261 | 1.0244 | 3.2407 | 2.4908 | 4.2647 | 3.7475 | 3.3196 | 1.6639 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.073 | C1 | S2 | O4 | 107.978 | |
| C1 | S2 | O5 | 107.978 | S2 | C1 | H6 | 106.627 | |
| S2 | C1 | H7 | 108.505 | S2 | C1 | H8 | 108.505 | |
| S2 | N3 | H9 | 106.707 | S2 | N3 | H10 | 106.707 | |
| N3 | S2 | O4 | 107.754 | N3 | S2 | O5 | 107.754 | |
| O4 | S2 | O5 | 122.277 | H6 | C1 | H7 | 110.810 | |
| H6 | C1 | H8 | 110.810 | H7 | C1 | H8 | 111.412 | |
| H9 | N3 | H10 | 108.601 |