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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 | -643.255615 |
| Energy at 298.15K | -643.263468 |
| HF Energy | -642.398444 |
| Nuclear repulsion energy | 276.948790 |
| 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' | 3595 | 3384 | 35.14 | |||
| 2 | A' | 3253 | 3062 | 0.73 | |||
| 3 | A' | 3142 | 2958 | 0.40 | |||
| 4 | A' | 1647 | 1550 | 44.07 | |||
| 5 | A' | 1514 | 1425 | 5.09 | |||
| 6 | A' | 1427 | 1343 | 10.41 | |||
| 7 | A' | 1160 | 1092 | 181.62 | |||
| 8 | A' | 1035 | 975 | 24.74 | |||
| 9 | A' | 930 | 876 | 115.43 | |||
| 10 | A' | 761 | 716 | 16.06 | |||
| 11 | A' | 717 | 675 | 241.98 | |||
| 12 | A' | 505 | 475 | 46.02 | |||
| 13 | A' | 481 | 453 | 25.12 | |||
| 14 | A' | 298 | 281 | 4.92 | |||
| 15 | A" | 3710 | 3493 | 44.50 | |||
| 16 | A" | 3261 | 3070 | 1.12 | |||
| 17 | A" | 1513 | 1424 | 1.59 | |||
| 18 | A" | 1385 | 1304 | 228.02 | |||
| 19 | A" | 1133 | 1066 | 4.18 | |||
| 20 | A" | 1023 | 963 | 0.56 | |||
| 21 | A" | 404 | 380 | 0.06 | |||
| 22 | A" | 332 | 312 | 4.03 | |||
| 23 | A" | 237 | 223 | 0.86 | |||
| 24 | A" | 170 | 160 | 46.17 |
| A | B | C |
|---|---|---|
| 0.15572 | 0.14523 | 0.14225 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.671 | -0.056 | 0.000 |
| S2 | 0.106 | -0.134 | 0.000 |
| N3 | 0.532 | 1.492 | 0.000 |
| O4 | 0.532 | -0.701 | 1.279 |
| O5 | 0.532 | -0.701 | -1.279 |
| H6 | -2.035 | -1.081 | 0.000 |
| H7 | -1.999 | 0.465 | 0.895 |
| H8 | -1.999 | 0.465 | -0.895 |
| H9 | 1.067 | 1.699 | 0.835 |
| H10 | 1.067 | 1.699 | -0.835 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7788 | 2.6929 | 2.6274 | 2.6274 | 1.0875 | 1.0863 | 1.0863 | 3.3583 | 3.3583 | S2 | 1.7788 | 1.6812 | 1.4622 | 1.4622 | 2.3415 | 2.3645 | 2.3645 | 2.2319 | 2.2319 | N3 | 2.6929 | 1.6812 | 2.5389 | 2.5389 | 3.6350 | 2.8745 | 2.8745 | 1.0133 | 1.0133 | O4 | 2.6274 | 1.4622 | 2.5389 | 2.5579 | 2.8931 | 2.8126 | 3.5340 | 2.4986 | 3.2426 | O5 | 2.6274 | 1.4622 | 2.5389 | 2.5579 | 2.8931 | 3.5340 | 2.8126 | 3.2426 | 2.4986 | H6 | 1.0875 | 2.3415 | 3.6350 | 2.8931 | 2.8931 | 1.7865 | 1.7865 | 4.2489 | 4.2489 | H7 | 1.0863 | 2.3645 | 2.8745 | 2.8126 | 3.5340 | 1.7865 | 1.7898 | 3.3062 | 3.7309 | H8 | 1.0863 | 2.3645 | 2.8745 | 3.5340 | 2.8126 | 1.7865 | 1.7898 | 3.7309 | 3.3062 | H9 | 3.3583 | 2.2319 | 1.0133 | 2.4986 | 3.2426 | 4.2489 | 3.3062 | 3.7309 | 1.6699 | H10 | 3.3583 | 2.2319 | 1.0133 | 3.2426 | 2.4986 | 4.2489 | 3.7309 | 3.3062 | 1.6699 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.170 | C1 | S2 | O4 | 107.922 | |
| C1 | S2 | O5 | 107.922 | S2 | C1 | H6 | 107.075 | |
| S2 | C1 | H7 | 108.821 | S2 | C1 | H8 | 108.821 | |
| S2 | N3 | H9 | 109.334 | S2 | N3 | H10 | 109.334 | |
| N3 | S2 | O4 | 107.535 | N3 | S2 | O5 | 107.535 | |
| O4 | S2 | O5 | 122.006 | H6 | C1 | H7 | 110.537 | |
| H6 | C1 | H8 | 110.537 | H7 | C1 | H8 | 110.940 | |
| H9 | N3 | H10 | 110.974 |