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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 | -624.643144 |
| Energy at 298.15K | -624.649798 |
| Nuclear repulsion energy | 292.021511 |
| 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' | 3334 | 3103 | 0.91 | |||
| 2 | A' | 3284 | 3055 | 3.85 | |||
| 3 | A' | 3242 | 3016 | 1.91 | |||
| 4 | A' | 1751 | 1629 | 1.35 | |||
| 5 | A' | 1522 | 1416 | 18.48 | |||
| 6 | A' | 1377 | 1282 | 0.43 | |||
| 7 | A' | 1119 | 1041 | 15.28 | |||
| 8 | A' | 1091 | 1015 | 93.93 | |||
| 9 | A' | 1081 | 1006 | 33.08 | |||
| 10 | A' | 1065 | 991 | 8.60 | |||
| 11 | A' | 782 | 728 | 99.64 | |||
| 12 | A' | 680 | 633 | 0.70 | |||
| 13 | A' | 554 | 516 | 2.08 | |||
| 14 | A' | 343 | 319 | 3.60 | |||
| 15 | A' | 238 | 222 | 3.64 | |||
| 16 | A' | 102 | 95 | 0.62 | |||
| 17 | A" | 3334 | 3102 | 2.58 | |||
| 18 | A" | 3279 | 3051 | 3.68 | |||
| 19 | A" | 3240 | 3015 | 3.14 | |||
| 20 | A" | 1741 | 1620 | 1.09 | |||
| 21 | A" | 1518 | 1412 | 8.86 | |||
| 22 | A" | 1362 | 1267 | 7.40 | |||
| 23 | A" | 1093 | 1017 | 5.09 | |||
| 24 | A" | 1081 | 1006 | 52.90 | |||
| 25 | A" | 1059 | 986 | 13.35 | |||
| 26 | A" | 695 | 647 | 27.74 | |||
| 27 | A" | 631 | 587 | 7.51 | |||
| 28 | A" | 527 | 490 | 6.39 | |||
| 29 | A" | 289 | 269 | 10.91 | |||
| 30 | A" | 178 | 165 | 0.81 |
| A | B | C |
|---|---|---|
| 0.16284 | 0.07727 | 0.06916 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.581 | -0.546 | 0.000 |
| O2 | 1.307 | 0.773 | 0.000 |
| C3 | -0.616 | -0.480 | 1.321 |
| C4 | -0.616 | -0.480 | -1.321 |
| C5 | -0.616 | 0.574 | 2.121 |
| C6 | -0.616 | 0.574 | -2.121 |
| H7 | -1.267 | -1.337 | 1.427 |
| H8 | -1.267 | -1.337 | -1.427 |
| H9 | -1.293 | 0.664 | 2.958 |
| H10 | -1.293 | 0.664 | -2.958 |
| H11 | 0.083 | 1.380 | 1.941 |
| H12 | 0.083 | 1.380 | -1.941 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5052 | 1.7839 | 1.7839 | 2.6806 | 2.6806 | 2.4646 | 2.4646 | 3.7044 | 3.7044 | 2.7787 | 2.7787 | O2 | 1.5052 | 2.6482 | 2.6482 | 2.8701 | 2.8701 | 3.6206 | 3.6206 | 3.9394 | 3.9394 | 2.3734 | 2.3734 | C3 | 1.7839 | 2.6482 | 2.6420 | 1.3231 | 3.5999 | 1.0809 | 2.9506 | 2.1084 | 4.4805 | 2.0810 | 3.8191 | C4 | 1.7839 | 2.6482 | 2.6420 | 3.5999 | 1.3231 | 2.9506 | 1.0809 | 4.4805 | 2.1084 | 3.8191 | 2.0810 | C5 | 2.6806 | 2.8701 | 1.3231 | 3.5999 | 4.2425 | 2.1344 | 4.0817 | 1.0797 | 5.1247 | 1.0819 | 4.1997 | C6 | 2.6806 | 2.8701 | 3.5999 | 1.3231 | 4.2425 | 4.0817 | 2.1344 | 5.1247 | 1.0797 | 4.1997 | 1.0819 | H7 | 2.4646 | 3.6206 | 1.0809 | 2.9506 | 2.1344 | 4.0817 | 2.8531 | 2.5196 | 4.8193 | 3.0763 | 4.5319 | H8 | 2.4646 | 3.6206 | 2.9506 | 1.0809 | 4.0817 | 2.1344 | 2.8531 | 4.8193 | 2.5196 | 4.5319 | 3.0763 | H9 | 3.7044 | 3.9394 | 2.1084 | 4.4805 | 1.0797 | 5.1247 | 2.5196 | 4.8193 | 5.9155 | 1.8543 | 5.1380 | H10 | 3.7044 | 3.9394 | 4.4805 | 2.1084 | 5.1247 | 1.0797 | 4.8193 | 2.5196 | 5.9155 | 5.1380 | 1.8543 | H11 | 2.7787 | 2.3734 | 2.0810 | 3.8191 | 1.0819 | 4.1997 | 3.0763 | 4.5319 | 1.8543 | 5.1380 | 3.8814 | H12 | 2.7787 | 2.3734 | 3.8191 | 2.0810 | 4.1997 | 1.0819 | 4.5319 | 3.0763 | 5.1380 | 1.8543 | 3.8814 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 118.504 | S1 | C3 | H7 | 116.546 | |
| S1 | C4 | C6 | 118.504 | S1 | C4 | H8 | 116.546 | |
| O2 | S1 | C3 | 106.941 | O2 | S1 | C4 | 106.941 | |
| C3 | S1 | C4 | 95.552 | C3 | C5 | H9 | 122.359 | |
| C3 | C5 | H11 | 119.487 | C4 | C6 | H10 | 122.359 | |
| C4 | C6 | H12 | 119.487 | C5 | C3 | H7 | 124.903 | |
| C6 | C4 | H8 | 124.903 | H9 | C5 | H11 | 118.154 | |
| H10 | C6 | H12 | 118.154 |