| |
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 | -628.104839 |
| Energy at 298.15K | -628.111061 |
| Nuclear repulsion energy | 288.687007 |
| 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' | 3306 | 3149 | 0.95 | |||
| 2 | A' | 3229 | 3076 | 4.49 | |||
| 3 | A' | 3186 | 3034 | 3.18 | |||
| 4 | A' | 1654 | 1575 | 2.84 | |||
| 5 | A' | 1392 | 1326 | 16.36 | |||
| 6 | A' | 1261 | 1201 | 0.70 | |||
| 7 | A' | 1090 | 1038 | 82.53 | |||
| 8 | A' | 997 | 950 | 37.32 | |||
| 9 | A' | 986 | 939 | 2.94 | |||
| 10 | A' | 939 | 894 | 12.88 | |||
| 11 | A' | 698 | 665 | 64.51 | |||
| 12 | A' | 636 | 606 | 2.79 | |||
| 13 | A' | 502 | 478 | 1.17 | |||
| 14 | A' | 306 | 291 | 2.56 | |||
| 15 | A' | 224 | 213 | 2.40 | |||
| 16 | A' | 98 | 94 | 0.43 | |||
| 17 | A" | 3306 | 3149 | 0.05 | |||
| 18 | A" | 3226 | 3072 | 2.92 | |||
| 19 | A" | 3185 | 3034 | 3.59 | |||
| 20 | A" | 1645 | 1567 | 5.62 | |||
| 21 | A" | 1388 | 1322 | 4.22 | |||
| 22 | A" | 1244 | 1185 | 9.22 | |||
| 23 | A" | 992 | 945 | 20.26 | |||
| 24 | A" | 966 | 920 | 20.94 | |||
| 25 | A" | 935 | 891 | 8.19 | |||
| 26 | A" | 642 | 611 | 15.87 | |||
| 27 | A" | 562 | 536 | 7.01 | |||
| 28 | A" | 472 | 450 | 5.87 | |||
| 29 | A" | 273 | 260 | 8.54 | |||
| 30 | A" | 162 | 154 | 0.68 |
| A | B | C |
|---|---|---|
| 0.15680 | 0.07642 | 0.06837 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.604 | -0.553 | 0.000 |
| O2 | 1.312 | 0.799 | 0.000 |
| C3 | -0.630 | -0.495 | 1.326 |
| C4 | -0.630 | -0.495 | -1.326 |
| C5 | -0.630 | 0.584 | 2.125 |
| C6 | -0.630 | 0.584 | -2.125 |
| H7 | -1.279 | -1.371 | 1.440 |
| H8 | -1.279 | -1.371 | -1.440 |
| H9 | -1.327 | 0.672 | 2.963 |
| H10 | -1.327 | 0.672 | -2.963 |
| H11 | 0.081 | 1.393 | 1.918 |
| H12 | 0.081 | 1.393 | -1.918 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5255 | 1.8123 | 1.8123 | 2.7077 | 2.7077 | 2.5084 | 2.5084 | 3.7433 | 3.7433 | 2.7820 | 2.7820 | O2 | 1.5255 | 2.6834 | 2.6834 | 2.8861 | 2.8861 | 3.6737 | 3.6737 | 3.9698 | 3.9698 | 2.3551 | 2.3551 | C3 | 1.8123 | 2.6834 | 2.6517 | 1.3432 | 3.6157 | 1.0967 | 2.9730 | 2.1285 | 4.4994 | 2.1026 | 3.8199 | C4 | 1.8123 | 2.6834 | 2.6517 | 3.6157 | 1.3432 | 2.9730 | 1.0967 | 4.4994 | 2.1285 | 3.8199 | 2.1026 | C5 | 2.7077 | 2.8861 | 1.3432 | 3.6157 | 4.2497 | 2.1718 | 4.1176 | 1.0940 | 5.1362 | 1.0961 | 4.1835 | C6 | 2.7077 | 2.8861 | 3.6157 | 1.3432 | 4.2497 | 4.1176 | 2.1718 | 5.1362 | 1.0940 | 4.1835 | 1.0961 | H7 | 2.5084 | 3.6737 | 1.0967 | 2.9730 | 2.1718 | 4.1176 | 2.8797 | 2.5494 | 4.8543 | 3.1179 | 4.5570 | H8 | 2.5084 | 3.6737 | 2.9730 | 1.0967 | 4.1176 | 2.1718 | 2.8797 | 4.8543 | 2.5494 | 4.5570 | 3.1179 | H9 | 3.7433 | 3.9698 | 2.1285 | 4.4994 | 1.0940 | 5.1362 | 2.5494 | 4.8543 | 5.9260 | 1.8959 | 5.1307 | H10 | 3.7433 | 3.9698 | 4.4994 | 2.1285 | 5.1362 | 1.0940 | 4.8543 | 2.5494 | 5.9260 | 5.1307 | 1.8959 | H11 | 2.7820 | 2.3551 | 2.1026 | 3.8199 | 1.0961 | 4.1835 | 3.1179 | 4.5570 | 1.8959 | 5.1307 | 3.8356 | H12 | 2.7820 | 2.3551 | 3.8199 | 2.1026 | 4.1835 | 1.0961 | 4.5570 | 3.1179 | 5.1307 | 1.8959 | 3.8356 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 117.437 | S1 | C3 | H7 | 117.005 | |
| S1 | C4 | C6 | 117.437 | S1 | C4 | H8 | 117.005 | |
| O2 | S1 | C3 | 106.706 | O2 | S1 | C4 | 106.706 | |
| C3 | S1 | C4 | 94.040 | C3 | C5 | H9 | 121.356 | |
| C3 | C5 | H11 | 118.729 | C4 | C6 | H10 | 121.356 | |
| C4 | C6 | H12 | 118.729 | C5 | C3 | H7 | 125.474 | |
| C6 | C4 | H8 | 125.474 | H9 | C5 | H11 | 119.912 | |
| H10 | C6 | H12 | 119.912 |