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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 | -628.367425 |
| Energy at 298.15K | -628.373686 |
| Nuclear repulsion energy | 291.010427 |
| 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' | 3294 | 3120 | 0.50 | |||
| 2 | A' | 3220 | 3050 | 5.32 | |||
| 3 | A' | 3184 | 3016 | 2.44 | |||
| 4 | A' | 1658 | 1570 | 3.39 | |||
| 5 | A' | 1424 | 1349 | 17.18 | |||
| 6 | A' | 1291 | 1223 | 0.62 | |||
| 7 | A' | 1114 | 1055 | 98.14 | |||
| 8 | A' | 1022 | 968 | 8.33 | |||
| 9 | A' | 997 | 944 | 46.08 | |||
| 10 | A' | 922 | 873 | 28.15 | |||
| 11 | A' | 706 | 668 | 75.62 | |||
| 12 | A' | 651 | 617 | 7.53 | |||
| 13 | A' | 518 | 490 | 0.73 | |||
| 14 | A' | 307 | 290 | 2.63 | |||
| 15 | A' | 228 | 216 | 2.58 | |||
| 16 | A' | 100 | 95 | 0.70 | |||
| 17 | A" | 3294 | 3120 | 0.50 | |||
| 18 | A" | 3216 | 3046 | 2.99 | |||
| 19 | A" | 3184 | 3015 | 2.73 | |||
| 20 | A" | 1650 | 1563 | 4.38 | |||
| 21 | A" | 1420 | 1344 | 4.20 | |||
| 22 | A" | 1274 | 1207 | 5.82 | |||
| 23 | A" | 1008 | 954 | 0.01 | |||
| 24 | A" | 985 | 933 | 55.24 | |||
| 25 | A" | 915 | 866 | 15.66 | |||
| 26 | A" | 659 | 624 | 15.29 | |||
| 27 | A" | 558 | 528 | 7.89 | |||
| 28 | A" | 486 | 461 | 9.00 | |||
| 29 | A" | 271 | 257 | 8.09 | |||
| 30 | A" | 159 | 151 | 0.94 |
| A | B | C |
|---|---|---|
| 0.15720 | 0.07777 | 0.06932 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.591 | -0.566 | 0.000 |
| O2 | 1.346 | 0.731 | 0.000 |
| C3 | -0.631 | -0.467 | 1.311 |
| C4 | -0.631 | -0.467 | -1.311 |
| C5 | -0.631 | 0.605 | 2.105 |
| C6 | -0.631 | 0.605 | -2.105 |
| H7 | -1.282 | -1.330 | 1.422 |
| H8 | -1.282 | -1.330 | -1.422 |
| H9 | -1.329 | 0.697 | 2.929 |
| H10 | -1.329 | 0.697 | -2.929 |
| H11 | 0.077 | 1.407 | 1.921 |
| H12 | 0.077 | 1.407 | -1.921 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5009 | 1.7949 | 1.7949 | 2.7007 | 2.7007 | 2.4725 | 2.4725 | 3.7226 | 3.7226 | 2.8014 | 2.8014 | O2 | 1.5009 | 2.6579 | 2.6579 | 2.8907 | 2.8907 | 3.6303 | 3.6303 | 3.9670 | 3.9670 | 2.4000 | 2.4000 | C3 | 1.7949 | 2.6579 | 2.6222 | 1.3337 | 3.5799 | 1.0871 | 2.9389 | 2.1114 | 4.4519 | 2.0941 | 3.8024 | C4 | 1.7949 | 2.6579 | 2.6222 | 3.5799 | 1.3337 | 2.9389 | 1.0871 | 4.4519 | 2.1114 | 3.8024 | 2.0941 | C5 | 2.7007 | 2.8907 | 1.3337 | 3.5799 | 4.2091 | 2.1532 | 4.0747 | 1.0838 | 5.0825 | 1.0855 | 4.1650 | C6 | 2.7007 | 2.8907 | 3.5799 | 1.3337 | 4.2091 | 4.0747 | 2.1532 | 5.0825 | 1.0838 | 4.1650 | 1.0855 | H7 | 2.4725 | 3.6303 | 1.0871 | 2.9389 | 2.1532 | 4.0747 | 2.8432 | 2.5265 | 4.7999 | 3.0969 | 4.5291 | H8 | 2.4725 | 3.6303 | 2.9389 | 1.0871 | 4.0747 | 2.1532 | 2.8432 | 4.7999 | 2.5265 | 4.5291 | 3.0969 | H9 | 3.7226 | 3.9670 | 2.1114 | 4.4519 | 1.0838 | 5.0825 | 2.5265 | 4.7999 | 5.8581 | 1.8699 | 5.0991 | H10 | 3.7226 | 3.9670 | 4.4519 | 2.1114 | 5.0825 | 1.0838 | 4.7999 | 2.5265 | 5.8581 | 5.0991 | 1.8699 | H11 | 2.8014 | 2.4000 | 2.0941 | 3.8024 | 1.0855 | 4.1650 | 3.0969 | 4.5291 | 1.8699 | 5.0991 | 3.8415 | H12 | 2.8014 | 2.4000 | 3.8024 | 2.0941 | 4.1650 | 1.0855 | 4.5291 | 3.0969 | 5.0991 | 1.8699 | 3.8415 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 118.618 | S1 | C3 | H7 | 115.982 | |
| S1 | C4 | C6 | 118.618 | S1 | C4 | H8 | 115.982 | |
| O2 | S1 | C3 | 107.162 | O2 | S1 | C4 | 107.162 | |
| C3 | S1 | C4 | 93.847 | C3 | C5 | H9 | 121.364 | |
| C3 | C5 | H11 | 119.555 | C4 | C6 | H10 | 121.364 | |
| C4 | C6 | H12 | 119.555 | C5 | C3 | H7 | 125.308 | |
| C6 | C4 | H8 | 125.308 | H9 | C5 | H11 | 119.080 | |
| H10 | C6 | H12 | 119.080 |