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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 | -644.092106 |
| Energy at 298.15K | -644.099856 |
| HF Energy | -643.801237 |
| Nuclear repulsion energy | 275.775197 |
| 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' | 3545 | 3371 | 39.73 | |||
| 2 | A' | 3225 | 3067 | 0.04 | |||
| 3 | A' | 3113 | 2961 | 0.40 | |||
| 4 | A' | 1613 | 1534 | 44.26 | |||
| 5 | A' | 1483 | 1410 | 6.60 | |||
| 6 | A' | 1388 | 1320 | 9.17 | |||
| 7 | A' | 1123 | 1068 | 189.42 | |||
| 8 | A' | 1011 | 962 | 19.99 | |||
| 9 | A' | 885 | 841 | 117.87 | |||
| 10 | A' | 725 | 689 | 17.52 | |||
| 11 | A' | 681 | 648 | 229.91 | |||
| 12 | A' | 487 | 463 | 42.73 | |||
| 13 | A' | 462 | 439 | 14.68 | |||
| 14 | A' | 291 | 276 | 4.52 | |||
| 15 | A" | 3664 | 3484 | 57.49 | |||
| 16 | A" | 3233 | 3074 | 0.10 | |||
| 17 | A" | 1484 | 1412 | 3.20 | |||
| 18 | A" | 1333 | 1267 | 272.24 | |||
| 19 | A" | 1098 | 1044 | 6.00 | |||
| 20 | A" | 998 | 949 | 0.62 | |||
| 21 | A" | 391 | 372 | 0.03 | |||
| 22 | A" | 327 | 311 | 3.60 | |||
| 23 | A" | 233 | 222 | 0.82 | |||
| 24 | A" | 181 | 172 | 41.78 |
| A | B | C |
|---|---|---|
| 0.15441 | 0.14392 | 0.14093 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.680 | -0.060 | 0.000 |
| S2 | 0.107 | -0.135 | 0.000 |
| N3 | 0.534 | 1.499 | 0.000 |
| O4 | 0.534 | -0.703 | 1.285 |
| O5 | 0.534 | -0.703 | -1.285 |
| H6 | -2.036 | -1.089 | 0.000 |
| H7 | -2.005 | 0.461 | 0.898 |
| H8 | -2.005 | 0.461 | -0.898 |
| H9 | 1.061 | 1.721 | 0.839 |
| H10 | 1.061 | 1.721 | -0.839 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7886 | 2.7082 | 2.6393 | 2.6393 | 1.0886 | 1.0874 | 1.0874 | 3.3749 | 3.3749 | S2 | 1.7886 | 1.6892 | 1.4680 | 1.4680 | 2.3454 | 2.3707 | 2.3707 | 2.2492 | 2.2492 | N3 | 2.7082 | 1.6892 | 2.5493 | 2.5493 | 3.6473 | 2.8862 | 2.8862 | 1.0153 | 1.0153 | O4 | 2.6393 | 1.4680 | 2.5493 | 2.5692 | 2.8989 | 2.8195 | 3.5442 | 2.5200 | 3.2651 | O5 | 2.6393 | 1.4680 | 2.5493 | 2.5692 | 2.8989 | 3.5442 | 2.8195 | 3.2651 | 2.5200 | H6 | 1.0886 | 2.3454 | 3.6473 | 2.8989 | 2.8989 | 1.7912 | 1.7912 | 4.2650 | 4.2650 | H7 | 1.0874 | 2.3707 | 2.8862 | 2.8195 | 3.5442 | 1.7912 | 1.7950 | 3.3154 | 3.7422 | H8 | 1.0874 | 2.3707 | 2.8862 | 3.5442 | 2.8195 | 1.7912 | 1.7950 | 3.7422 | 3.3154 | H9 | 3.3749 | 2.2492 | 1.0153 | 2.5200 | 3.2651 | 4.2650 | 3.3154 | 3.7422 | 1.6778 | H10 | 3.3749 | 2.2492 | 1.0153 | 3.2651 | 2.5200 | 4.2650 | 3.7422 | 3.3154 | 1.6778 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.244 | C1 | S2 | O4 | 107.873 | |
| C1 | S2 | O5 | 107.873 | S2 | C1 | H6 | 106.668 | |
| S2 | C1 | H7 | 108.572 | S2 | C1 | H8 | 108.572 | |
| S2 | N3 | H9 | 110.027 | S2 | N3 | H10 | 110.027 | |
| N3 | S2 | O4 | 107.490 | N3 | S2 | O5 | 107.490 | |
| O4 | S2 | O5 | 122.116 | H6 | C1 | H7 | 110.805 | |
| H6 | C1 | H8 | 110.805 | H7 | C1 | H8 | 111.258 | |
| H9 | N3 | H10 | 111.442 |