| |
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 | -643.676113 |
| Energy at 298.15K | -643.683877 |
| HF Energy | -642.555057 |
| Nuclear repulsion energy | 278.358151 |
| 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' | 3523 | 3342 | ||||
| 2 | A' | 3172 | 3009 | ||||
| 3 | A' | 3067 | 2909 | ||||
| 4 | A' | 1591 | 1509 | ||||
| 5 | A' | 1460 | 1385 | ||||
| 6 | A' | 1354 | 1284 | ||||
| 7 | A' | 1168 | 1108 | ||||
| 8 | A' | 986 | 935 | ||||
| 9 | A' | 900 | 853 | ||||
| 10 | A' | 738 | 700 | ||||
| 11 | A' | 695 | 660 | ||||
| 12 | A' | 502 | 476 | ||||
| 13 | A' | 479 | 454 | ||||
| 14 | A' | 295 | 280 | ||||
| 15 | A" | 3629 | 3443 | ||||
| 16 | A" | 3183 | 3020 | ||||
| 17 | A" | 1462 | 1386 | ||||
| 18 | A" | 1389 | 1317 | ||||
| 19 | A" | 1102 | 1045 | ||||
| 20 | A" | 969 | 919 | ||||
| 21 | A" | 395 | 374 | ||||
| 22 | A" | 327 | 310 | ||||
| 23 | A" | 226 | 214 | ||||
| 24 | A" | 151 | 144 |
| A | B | C |
|---|---|---|
| 0.15748 | 0.14607 | 0.14397 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.669 | -0.052 | 0.000 |
| S2 | 0.108 | -0.134 | 0.000 |
| N3 | 0.528 | 1.488 | 0.000 |
| O4 | 0.528 | -0.699 | 1.267 |
| O5 | 0.528 | -0.699 | -1.267 |
| H6 | -2.026 | -1.081 | 0.000 |
| H7 | -1.991 | 0.470 | 0.898 |
| H8 | -1.991 | 0.470 | -0.898 |
| H9 | 1.071 | 1.683 | 0.834 |
| H10 | 1.071 | 1.683 | -0.834 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7787 | 2.6834 | 2.6177 | 2.6177 | 1.0895 | 1.0877 | 1.0877 | 3.3480 | 3.3480 | S2 | 1.7787 | 1.6765 | 1.4493 | 1.4493 | 2.3344 | 2.3616 | 2.3616 | 2.2190 | 2.2190 | N3 | 2.6834 | 1.6765 | 2.5277 | 2.5277 | 3.6232 | 2.8621 | 2.8621 | 1.0133 | 1.0133 | O4 | 2.6177 | 1.4493 | 2.5277 | 2.5336 | 2.8769 | 2.8018 | 3.5217 | 2.4806 | 3.2214 | O5 | 2.6177 | 1.4493 | 2.5277 | 2.5336 | 2.8769 | 3.5217 | 2.8018 | 3.2214 | 2.4806 | H6 | 1.0895 | 2.3344 | 3.6232 | 2.8769 | 2.8769 | 1.7928 | 1.7928 | 4.2336 | 4.2336 | H7 | 1.0877 | 2.3616 | 2.8621 | 2.8018 | 3.5217 | 1.7928 | 1.7968 | 3.2938 | 3.7209 | H8 | 1.0877 | 2.3616 | 2.8621 | 3.5217 | 2.8018 | 1.7928 | 1.7968 | 3.7209 | 3.2938 | H9 | 3.3480 | 2.2190 | 1.0133 | 2.4806 | 3.2214 | 4.2336 | 3.2938 | 3.7209 | 1.6672 | H10 | 3.3480 | 2.2190 | 1.0133 | 3.2214 | 2.4806 | 4.2336 | 3.7209 | 3.2938 | 1.6672 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.865 | C1 | S2 | O4 | 107.945 | |
| C1 | S2 | O5 | 107.945 | S2 | C1 | H6 | 106.467 | |
| S2 | C1 | H7 | 108.545 | S2 | C1 | H8 | 108.545 | |
| S2 | N3 | H9 | 108.649 | S2 | N3 | H10 | 108.649 | |
| N3 | S2 | O4 | 107.709 | N3 | S2 | O5 | 107.709 | |
| O4 | S2 | O5 | 121.875 | H6 | C1 | H7 | 110.863 | |
| H6 | C1 | H8 | 110.863 | H7 | C1 | H8 | 111.378 | |
| H9 | N3 | H10 | 110.706 |