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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 | -624.647538 |
| Energy at 298.15K | -624.654185 |
| Nuclear repulsion energy | 291.893643 |
| 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' | 3331 | 3113 | 0.94 | |||
| 2 | A' | 3281 | 3065 | 3.85 | |||
| 3 | A' | 3238 | 3026 | 1.87 | |||
| 4 | A' | 1747 | 1633 | 1.32 | |||
| 5 | A' | 1520 | 1420 | 18.81 | |||
| 6 | A' | 1376 | 1286 | 0.46 | |||
| 7 | A' | 1116 | 1043 | 12.59 | |||
| 8 | A' | 1091 | 1019 | 90.91 | |||
| 9 | A' | 1078 | 1008 | 35.68 | |||
| 10 | A' | 1064 | 994 | 8.43 | |||
| 11 | A' | 782 | 730 | 99.90 | |||
| 12 | A' | 678 | 633 | 0.61 | |||
| 13 | A' | 554 | 517 | 2.06 | |||
| 14 | A' | 343 | 320 | 3.54 | |||
| 15 | A' | 238 | 222 | 3.58 | |||
| 16 | A' | 102 | 95 | 0.62 | |||
| 17 | A" | 3331 | 3112 | 2.68 | |||
| 18 | A" | 3276 | 3061 | 3.76 | |||
| 19 | A" | 3237 | 3024 | 3.26 | |||
| 20 | A" | 1737 | 1623 | 0.99 | |||
| 21 | A" | 1516 | 1417 | 8.91 | |||
| 22 | A" | 1361 | 1271 | 7.71 | |||
| 23 | A" | 1092 | 1021 | 7.40 | |||
| 24 | A" | 1081 | 1010 | 50.43 | |||
| 25 | A" | 1059 | 989 | 13.21 | |||
| 26 | A" | 692 | 647 | 28.16 | |||
| 27 | A" | 631 | 590 | 7.47 | |||
| 28 | A" | 526 | 492 | 6.14 | |||
| 29 | A" | 289 | 270 | 10.72 | |||
| 30 | A" | 178 | 166 | 0.82 |
| A | B | C |
|---|---|---|
| 0.16256 | 0.07725 | 0.06915 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.581 | -0.546 | 0.000 |
| O2 | 1.307 | 0.774 | 0.000 |
| C3 | -0.617 | -0.480 | 1.321 |
| C4 | -0.617 | -0.480 | -1.321 |
| C5 | -0.617 | 0.575 | 2.121 |
| C6 | -0.617 | 0.575 | -2.121 |
| H7 | -1.267 | -1.337 | 1.428 |
| H8 | -1.267 | -1.337 | -1.428 |
| H9 | -1.293 | 0.666 | 2.957 |
| H10 | -1.293 | 0.666 | -2.957 |
| H11 | 0.082 | 1.380 | 1.938 |
| H12 | 0.082 | 1.380 | -1.938 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5069 | 1.7849 | 1.7849 | 2.6812 | 2.6812 | 2.4659 | 2.4659 | 3.7053 | 3.7053 | 2.7780 | 2.7780 | O2 | 1.5069 | 2.6501 | 2.6501 | 2.8705 | 2.8705 | 3.6229 | 3.6229 | 3.9396 | 3.9396 | 2.3718 | 2.3718 | C3 | 1.7849 | 2.6501 | 2.6429 | 1.3236 | 3.6002 | 1.0810 | 2.9522 | 2.1091 | 4.4810 | 2.0813 | 3.8180 | C4 | 1.7849 | 2.6501 | 2.6429 | 3.6002 | 1.3236 | 2.9522 | 1.0810 | 4.4810 | 2.1091 | 3.8180 | 2.0813 | C5 | 2.6812 | 2.8705 | 1.3236 | 3.6002 | 4.2412 | 2.1352 | 4.0829 | 1.0798 | 5.1235 | 1.0821 | 4.1968 | C6 | 2.6812 | 2.8705 | 3.6002 | 1.3236 | 4.2412 | 4.0829 | 2.1352 | 5.1235 | 1.0798 | 4.1968 | 1.0821 | H7 | 2.4659 | 3.6229 | 1.0810 | 2.9522 | 2.1352 | 4.0829 | 2.8555 | 2.5208 | 4.8211 | 3.0769 | 4.5318 | H8 | 2.4659 | 3.6229 | 2.9522 | 1.0810 | 4.0829 | 2.1352 | 2.8555 | 4.8211 | 2.5208 | 4.5318 | 3.0769 | H9 | 3.7053 | 3.9396 | 2.1091 | 4.4810 | 1.0798 | 5.1235 | 2.5208 | 4.8211 | 5.9144 | 1.8548 | 5.1350 | H10 | 3.7053 | 3.9396 | 4.4810 | 2.1091 | 5.1235 | 1.0798 | 4.8211 | 2.5208 | 5.9144 | 5.1350 | 1.8548 | H11 | 2.7780 | 2.3718 | 2.0813 | 3.8180 | 1.0821 | 4.1968 | 3.0769 | 4.5318 | 1.8548 | 5.1350 | 3.8767 | H12 | 2.7780 | 2.3718 | 3.8180 | 2.0813 | 4.1968 | 1.0821 | 4.5318 | 3.0769 | 5.1350 | 1.8548 | 3.8767 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 118.450 | S1 | C3 | H7 | 116.576 | |
| S1 | C4 | C6 | 118.450 | S1 | C4 | H8 | 116.576 | |
| O2 | S1 | C3 | 106.927 | O2 | S1 | C4 | 106.927 | |
| C3 | S1 | C4 | 95.523 | C3 | C5 | H9 | 122.372 | |
| C3 | C5 | H11 | 119.455 | C4 | C6 | H10 | 122.372 | |
| C4 | C6 | H12 | 119.455 | C5 | C3 | H7 | 124.928 | |
| C6 | C4 | H8 | 124.928 | H9 | C5 | H11 | 118.173 | |
| H10 | C6 | H12 | 118.173 |