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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 | -627.594075 |
| Energy at 298.15K | -627.600033 |
| Nuclear repulsion energy | 278.382007 |
| 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' | 3278 | 3137 | 0.54 | |||
| 2 | A' | 3241 | 3101 | 4.93 | |||
| 3 | A' | 3166 | 3029 | 6.42 | |||
| 4 | A' | 1654 | 1583 | 5.56 | |||
| 5 | A' | 1452 | 1390 | 19.00 | |||
| 6 | A' | 1311 | 1254 | 6.43 | |||
| 7 | A' | 1045 | 999 | 7.60 | |||
| 8 | A' | 1034 | 989 | 75.95 | |||
| 9 | A' | 963 | 922 | 0.19 | |||
| 10 | A' | 834 | 798 | 41.18 | |||
| 11 | A' | 692 | 662 | 77.91 | |||
| 12 | A' | 588 | 563 | 0.91 | |||
| 13 | A' | 469 | 449 | 1.81 | |||
| 14 | A' | 282 | 270 | 6.05 | |||
| 15 | A' | 196 | 187 | 4.97 | |||
| 16 | A' | 88 | 84 | 0.68 | |||
| 17 | A" | 3278 | 3136 | 1.99 | |||
| 18 | A" | 3239 | 3099 | 3.57 | |||
| 19 | A" | 3165 | 3028 | 6.33 | |||
| 20 | A" | 1646 | 1575 | 15.48 | |||
| 21 | A" | 1449 | 1386 | 1.24 | |||
| 22 | A" | 1291 | 1236 | 28.99 | |||
| 23 | A" | 1036 | 992 | 6.13 | |||
| 24 | A" | 1026 | 982 | 58.37 | |||
| 25 | A" | 962 | 920 | 1.08 | |||
| 26 | A" | 602 | 576 | 19.26 | |||
| 27 | A" | 586 | 560 | 1.08 | |||
| 28 | A" | 442 | 423 | 2.35 | |||
| 29 | A" | 238 | 227 | 15.85 | |||
| 30 | A" | 152 | 145 | 0.66 |
| A | B | C |
|---|---|---|
| 0.14684 | 0.07094 | 0.06384 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.606 | -0.595 | 0.000 |
| O2 | 1.346 | 0.915 | 0.000 |
| C3 | -0.642 | -0.510 | 1.407 |
| C4 | -0.642 | -0.510 | -1.407 |
| C5 | -0.642 | 0.581 | 2.189 |
| C6 | -0.642 | 0.581 | -2.189 |
| H7 | -1.267 | -1.396 | 1.502 |
| H8 | -1.267 | -1.396 | -1.502 |
| H9 | -1.321 | 0.676 | 3.033 |
| H10 | -1.321 | 0.676 | -3.033 |
| H11 | 0.055 | 1.393 | 1.976 |
| H12 | 0.055 | 1.393 | -1.976 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.6819 | 1.8823 | 1.8823 | 2.7798 | 2.7798 | 2.5308 | 2.5308 | 3.8115 | 3.8115 | 2.8565 | 2.8565 | O2 | 1.6819 | 2.8222 | 2.8222 | 2.9755 | 2.9755 | 3.7982 | 3.7982 | 4.0464 | 4.0464 | 2.4081 | 2.4081 | C3 | 1.8823 | 2.8222 | 2.8145 | 1.3421 | 3.7577 | 1.0880 | 3.1048 | 2.1243 | 4.6461 | 2.1056 | 3.9440 | C4 | 1.8823 | 2.8222 | 2.8145 | 3.7577 | 1.3421 | 3.1048 | 1.0880 | 4.6461 | 2.1243 | 3.9440 | 2.1056 | C5 | 2.7798 | 2.9755 | 1.3421 | 3.7577 | 4.3770 | 2.1837 | 4.2331 | 1.0883 | 5.2666 | 1.0914 | 4.2997 | C6 | 2.7798 | 2.9755 | 3.7577 | 1.3421 | 4.3770 | 4.2331 | 2.1837 | 5.2666 | 1.0883 | 4.2997 | 1.0914 | H7 | 2.5308 | 3.7982 | 1.0880 | 3.1048 | 2.1837 | 4.2331 | 3.0045 | 2.5764 | 4.9864 | 3.1227 | 4.6501 | H8 | 2.5308 | 3.7982 | 3.1048 | 1.0880 | 4.2331 | 2.1837 | 3.0045 | 4.9864 | 2.5764 | 4.6501 | 3.1227 | H9 | 3.8115 | 4.0464 | 2.1243 | 4.6461 | 1.0883 | 5.2666 | 2.5764 | 4.9864 | 6.0663 | 1.8782 | 5.2440 | H10 | 3.8115 | 4.0464 | 4.6461 | 2.1243 | 5.2666 | 1.0883 | 4.9864 | 2.5764 | 6.0663 | 5.2440 | 1.8782 | H11 | 2.8565 | 2.4081 | 2.1056 | 3.9440 | 1.0914 | 4.2997 | 3.1227 | 4.6501 | 1.8782 | 5.2440 | 3.9517 | H12 | 2.8565 | 2.4081 | 3.9440 | 2.1056 | 4.2997 | 1.0914 | 4.6501 | 3.1227 | 5.2440 | 1.8782 | 3.9517 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 118.140 | S1 | C3 | H7 | 114.188 | |
| S1 | C4 | C6 | 118.140 | S1 | C4 | H8 | 114.188 | |
| O2 | S1 | C3 | 104.571 | O2 | S1 | C4 | 104.571 | |
| C3 | S1 | C4 | 96.767 | C3 | C5 | H9 | 121.521 | |
| C3 | C5 | H11 | 119.464 | C4 | C6 | H10 | 121.521 | |
| C4 | C6 | H12 | 119.464 | C5 | C3 | H7 | 127.641 | |
| C6 | C4 | H8 | 127.641 | H9 | C5 | H11 | 119.014 | |
| H10 | C6 | H12 | 119.014 |