| |
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 | -628.084205 |
| Energy at 298.15K | -628.090485 |
| Nuclear repulsion energy | 290.000670 |
| 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' | 3354 | 3141 | 0.35 | |||
| 2 | A' | 3275 | 3067 | 4.82 | |||
| 3 | A' | 3240 | 3035 | 1.92 | |||
| 4 | A' | 1689 | 1582 | 2.28 | |||
| 5 | A' | 1447 | 1355 | 10.70 | |||
| 6 | A' | 1309 | 1226 | 0.53 | |||
| 7 | A' | 1124 | 1053 | 82.27 | |||
| 8 | A' | 1031 | 966 | 9.64 | |||
| 9 | A' | 1015 | 951 | 40.69 | |||
| 10 | A' | 951 | 890 | 20.91 | |||
| 11 | A' | 722 | 676 | 66.87 | |||
| 12 | A' | 661 | 619 | 6.02 | |||
| 13 | A' | 508 | 476 | 1.16 | |||
| 14 | A' | 314 | 294 | 2.33 | |||
| 15 | A' | 215 | 201 | 2.79 | |||
| 16 | A' | 91 | 86 | 0.42 | |||
| 17 | A" | 3353 | 3140 | 0.75 | |||
| 18 | A" | 3271 | 3063 | 3.08 | |||
| 19 | A" | 3240 | 3034 | 2.52 | |||
| 20 | A" | 1681 | 1574 | 3.39 | |||
| 21 | A" | 1443 | 1351 | 2.96 | |||
| 22 | A" | 1291 | 1209 | 8.27 | |||
| 23 | A" | 1021 | 956 | 3.37 | |||
| 24 | A" | 1004 | 941 | 36.18 | |||
| 25 | A" | 949 | 889 | 9.10 | |||
| 26 | A" | 680 | 637 | 16.25 | |||
| 27 | A" | 573 | 536 | 3.85 | |||
| 28 | A" | 486 | 455 | 7.64 | |||
| 29 | A" | 258 | 241 | 8.26 | |||
| 30 | A" | 168 | 158 | 0.53 |
| A | B | C |
|---|---|---|
| 0.16456 | 0.07554 | 0.06671 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.593 | -0.510 | 0.000 |
| O2 | 1.292 | 0.831 | 0.000 |
| C3 | -0.618 | -0.490 | 1.319 |
| C4 | -0.618 | -0.490 | -1.319 |
| C5 | -0.618 | 0.526 | 2.183 |
| C6 | -0.618 | 0.526 | -2.183 |
| H7 | -1.266 | -1.356 | 1.381 |
| H8 | -1.266 | -1.356 | -1.381 |
| H9 | -1.308 | 0.557 | 3.013 |
| H10 | -1.308 | 0.557 | -3.013 |
| H11 | 0.080 | 1.341 | 2.049 |
| H12 | 0.080 | 1.341 | -2.049 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5124 | 1.7904 | 1.7904 | 2.7026 | 2.7026 | 2.4654 | 2.4654 | 3.7188 | 3.7188 | 2.8083 | 2.8083 | O2 | 1.5124 | 2.6709 | 2.6709 | 2.9167 | 2.9167 | 3.6380 | 3.6380 | 3.9895 | 3.9895 | 2.4344 | 2.4344 | C3 | 1.7904 | 2.6709 | 2.6380 | 1.3338 | 3.6463 | 1.0832 | 2.9089 | 2.1076 | 4.5099 | 2.0914 | 3.8964 | C4 | 1.7904 | 2.6709 | 2.6380 | 3.6463 | 1.3338 | 2.9089 | 1.0832 | 4.5099 | 2.1076 | 3.8964 | 2.0914 | C5 | 2.7026 | 2.9167 | 1.3338 | 3.6463 | 4.3656 | 2.1457 | 4.0823 | 1.0801 | 5.2417 | 1.0818 | 4.3654 | C6 | 2.7026 | 2.9167 | 3.6463 | 1.3338 | 4.3656 | 4.0823 | 2.1457 | 5.2417 | 1.0801 | 4.3654 | 1.0818 | H7 | 2.4654 | 3.6380 | 1.0832 | 2.9089 | 2.1457 | 4.0823 | 2.7628 | 2.5143 | 4.7929 | 3.0875 | 4.5664 | H8 | 2.4654 | 3.6380 | 2.9089 | 1.0832 | 4.0823 | 2.1457 | 2.7628 | 4.7929 | 2.5143 | 4.5664 | 3.0875 | H9 | 3.7188 | 3.9895 | 2.1076 | 4.5099 | 1.0801 | 5.2417 | 2.5143 | 4.7929 | 6.0264 | 1.8638 | 5.3071 | H10 | 3.7188 | 3.9895 | 4.5099 | 2.1076 | 5.2417 | 1.0801 | 4.7929 | 2.5143 | 6.0264 | 5.3071 | 1.8638 | H11 | 2.8083 | 2.4344 | 2.0914 | 3.8964 | 1.0818 | 4.3654 | 3.0875 | 4.5664 | 1.8638 | 5.3071 | 4.0972 | H12 | 2.8083 | 2.4344 | 3.8964 | 2.0914 | 4.3654 | 1.0818 | 4.5664 | 3.0875 | 5.3071 | 1.8638 | 4.0972 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 119.055 | S1 | C3 | H7 | 115.981 | |
| S1 | C4 | C6 | 119.055 | S1 | C4 | H8 | 115.981 | |
| O2 | S1 | C3 | 107.635 | O2 | S1 | C4 | 107.635 | |
| C3 | S1 | C4 | 94.901 | C3 | C5 | H9 | 121.298 | |
| C3 | C5 | H11 | 119.590 | C4 | C6 | H10 | 121.298 | |
| C4 | C6 | H12 | 119.590 | C5 | C3 | H7 | 124.861 | |
| C6 | C4 | H8 | 124.861 | H9 | C5 | H11 | 119.111 | |
| H10 | C6 | H12 | 119.111 |