| |
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 | -51.254404 |
| Energy at 298.15K | -51.260149 |
| Nuclear repulsion energy | 110.362329 |
| 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' | 3265 | 3155 | 4.55 | |||
| 2 | A' | 3209 | 3101 | 16.55 | |||
| 3 | A' | 3142 | 3036 | 7.26 | |||
| 4 | A' | 1607 | 1552 | 5.54 | |||
| 5 | A' | 1410 | 1363 | 20.24 | |||
| 6 | A' | 1274 | 1231 | 7.09 | |||
| 7 | A' | 1009 | 975 | 0.61 | |||
| 8 | A' | 979 | 946 | 111.83 | |||
| 9 | A' | 871 | 842 | 14.16 | |||
| 10 | A' | 787 | 760 | 38.36 | |||
| 11 | A' | 657 | 635 | 79.56 | |||
| 12 | A' | 587 | 567 | 0.90 | |||
| 13 | A' | 454 | 439 | 1.05 | |||
| 14 | A' | 268 | 259 | 6.27 | |||
| 15 | A' | 194 | 188 | 4.65 | |||
| 16 | A' | 88 | 85 | 1.49 | |||
| 17 | A" | 3264 | 3154 | 8.85 | |||
| 18 | A" | 3207 | 3098 | 11.92 | |||
| 19 | A" | 3142 | 3036 | 16.30 | |||
| 20 | A" | 1599 | 1545 | 19.09 | |||
| 21 | A" | 1406 | 1359 | 0.36 | |||
| 22 | A" | 1256 | 1214 | 32.59 | |||
| 23 | A" | 997 | 963 | 0.03 | |||
| 24 | A" | 970 | 937 | 75.95 | |||
| 25 | A" | 861 | 832 | 1.90 | |||
| 26 | A" | 599 | 579 | 9.73 | |||
| 27 | A" | 560 | 541 | 11.18 | |||
| 28 | A" | 437 | 423 | 4.23 | |||
| 29 | A" | 243 | 235 | 14.36 | |||
| 30 | A" | 133 | 128 | 0.34 |
| A | B | C |
|---|---|---|
| 0.14443 | 0.06840 | 0.06238 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.610 | -0.612 | 0.000 |
| O2 | 1.334 | 0.930 | 0.000 |
| C3 | -0.640 | -0.521 | 1.425 |
| C4 | -0.640 | -0.521 | -1.425 |
| C5 | -0.640 | 0.604 | 2.228 |
| C6 | -0.640 | 0.604 | -2.228 |
| H7 | -1.257 | -1.426 | 1.542 |
| H8 | -1.257 | -1.426 | -1.542 |
| H9 | -1.328 | 0.666 | 3.086 |
| H10 | -1.328 | 0.666 | -3.086 |
| H11 | 0.050 | 1.434 | 2.013 |
| H12 | 0.050 | 1.434 | -2.013 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.7038 | 1.8972 | 1.8972 | 2.8290 | 2.8290 | 2.5542 | 2.5542 | 3.8617 | 3.8617 | 2.9248 | 2.9248 | O2 | 1.7038 | 2.8342 | 2.8342 | 2.9939 | 2.9939 | 3.8261 | 3.8261 | 4.0840 | 4.0840 | 2.4405 | 2.4405 | C3 | 1.8972 | 2.8342 | 2.8494 | 1.3829 | 3.8220 | 1.1007 | 3.1625 | 2.1552 | 4.7149 | 2.1558 | 4.0151 | C4 | 1.8972 | 2.8342 | 2.8494 | 3.8220 | 1.3829 | 3.1625 | 1.1007 | 4.7149 | 2.1552 | 4.0151 | 2.1558 | C5 | 2.8290 | 2.9939 | 1.3829 | 3.8220 | 4.4554 | 2.2295 | 4.3260 | 1.1021 | 5.3583 | 1.1002 | 4.3762 | C6 | 2.8290 | 2.9939 | 3.8220 | 1.3829 | 4.4554 | 4.3260 | 2.2295 | 5.3583 | 1.1021 | 4.3762 | 1.1002 | H7 | 2.5542 | 3.8261 | 1.1007 | 3.1625 | 2.2295 | 4.3260 | 3.0848 | 2.6008 | 5.0796 | 3.1793 | 4.7465 | H8 | 2.5542 | 3.8261 | 3.1625 | 1.1007 | 4.3260 | 2.2295 | 3.0848 | 5.0796 | 2.6008 | 4.7465 | 3.1793 | H9 | 3.8617 | 4.0840 | 2.1552 | 4.7149 | 1.1021 | 5.3583 | 2.6008 | 5.0796 | 6.1717 | 1.9078 | 5.3377 | H10 | 3.8617 | 4.0840 | 4.7149 | 2.1552 | 5.3583 | 1.1021 | 5.0796 | 2.6008 | 6.1717 | 5.3377 | 1.9078 | H11 | 2.9248 | 2.4405 | 2.1558 | 4.0151 | 1.1002 | 4.3762 | 3.1793 | 4.7465 | 1.9078 | 5.3377 | 4.0268 | H12 | 2.9248 | 2.4405 | 4.0151 | 2.1558 | 4.3762 | 1.1002 | 4.7465 | 3.1793 | 5.3377 | 1.9078 | 4.0268 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 118.349 | S1 | C3 | H7 | 114.216 | |
| S1 | C4 | C6 | 118.349 | S1 | C4 | H8 | 114.216 | |
| O2 | S1 | C3 | 103.693 | O2 | S1 | C4 | 103.693 | |
| C3 | S1 | C4 | 97.348 | C3 | C5 | H9 | 119.866 | |
| C3 | C5 | H11 | 120.072 | C4 | C6 | H10 | 119.866 | |
| C4 | C6 | H12 | 120.072 | C5 | C3 | H7 | 127.347 | |
| C6 | C4 | H8 | 127.347 | H9 | C5 | H11 | 120.062 | |
| H10 | C6 | H12 | 120.062 |