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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -1272.642173 |
| Energy at 298.15K | -1272.648406 |
| Nuclear repulsion energy | 362.280747 |
| 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 | 3153 | 3042 | ||||
| 2 | A | 3143 | 3032 | ||||
| 3 | A | 3053 | 2945 | ||||
| 4 | A | 1478 | 1426 | ||||
| 5 | A | 1462 | 1410 | ||||
| 6 | A | 1392 | 1342 | ||||
| 7 | A | 1005 | 970 | ||||
| 8 | A | 997 | 962 | ||||
| 9 | A | 727 | 701 | ||||
| 10 | A | 467 | 451 | ||||
| 11 | A | 267 | 257 | ||||
| 12 | A | 203 | 196 | ||||
| 13 | A | 160 | 154 | ||||
| 14 | A | 64 | 62 | ||||
| 15 | B | 3153 | 3042 | ||||
| 16 | B | 3143 | 3032 | ||||
| 17 | B | 3053 | 2945 | ||||
| 18 | B | 1477 | 1425 | ||||
| 19 | B | 1461 | 1410 | ||||
| 20 | B | 1394 | 1345 | ||||
| 21 | B | 1005 | 970 | ||||
| 22 | B | 992 | 957 | ||||
| 23 | B | 726 | 700 | ||||
| 24 | B | 461 | 444 | ||||
| 25 | B | 276 | 267 | ||||
| 26 | B | 199 | 192 | ||||
| 27 | B | 91 | 88 |
| A | B | C |
|---|---|---|
| 0.14800 | 0.04553 | 0.04511 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.086 |
| S2 | 0.000 | 1.672 | -0.169 |
| S3 | 0.000 | -1.672 | -0.169 |
| C4 | 1.757 | 1.733 | -0.631 |
| C5 | -1.757 | -1.733 | -0.631 |
| H6 | 1.887 | 2.607 | -1.279 |
| H7 | -1.887 | -2.607 | -1.279 |
| H8 | 2.387 | 1.839 | 0.256 |
| H9 | 2.037 | 0.831 | -1.183 |
| H10 | -2.387 | -1.839 | 0.256 |
| H11 | -2.037 | -0.831 | -1.183 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0905 | 2.0905 | 3.0061 | 3.0061 | 3.9937 | 3.9937 | 3.1252 | 3.1613 | 3.1252 | 3.1613 | S2 | 2.0905 | 3.3431 | 1.8173 | 3.8586 | 2.3803 | 4.8059 | 2.4301 | 2.4260 | 4.2661 | 3.3829 | S3 | 2.0905 | 3.3431 | 3.8586 | 1.8173 | 4.8059 | 2.3803 | 4.2661 | 3.3829 | 2.4301 | 2.4260 | C4 | 3.0061 | 1.8173 | 3.8586 | 4.9349 | 1.0958 | 5.7033 | 1.0933 | 1.0941 | 5.5417 | 4.6123 | C5 | 3.0061 | 3.8586 | 1.8173 | 4.9349 | 5.7033 | 1.0958 | 5.5417 | 4.6123 | 1.0933 | 1.0941 | H6 | 3.9937 | 2.3803 | 4.8059 | 1.0958 | 5.7033 | 6.4361 | 1.7879 | 1.7846 | 6.3548 | 5.2181 | H7 | 3.9937 | 4.8059 | 2.3803 | 5.7033 | 1.0958 | 6.4361 | 6.3548 | 5.2181 | 1.7879 | 1.7846 | H8 | 3.1252 | 2.4301 | 4.2661 | 1.0933 | 5.5417 | 1.7879 | 6.3548 | 1.7917 | 6.0258 | 5.3642 | H9 | 3.1613 | 2.4260 | 3.3829 | 1.0941 | 4.6123 | 1.7846 | 5.2181 | 1.7917 | 5.3642 | 4.4007 | H10 | 3.1252 | 4.2661 | 2.4301 | 5.5417 | 1.0933 | 6.3548 | 1.7879 | 6.0258 | 5.3642 | 1.7917 | H11 | 3.1613 | 3.3829 | 2.4260 | 4.6123 | 1.0941 | 5.2181 | 1.7846 | 5.3642 | 4.4007 | 1.7917 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 100.345 | S1 | S3 | C5 | 100.345 | |
| S2 | S1 | S3 | 106.183 | S2 | C4 | H6 | 106.976 | |
| S2 | C4 | H8 | 110.748 | S2 | C4 | H9 | 110.398 | |
| S3 | C5 | H7 | 106.976 | S3 | C5 | H10 | 110.748 | |
| S3 | C5 | H11 | 110.398 | H6 | C4 | H8 | 109.511 | |
| H6 | C4 | H9 | 109.157 | H7 | C5 | H10 | 109.511 | |
| H7 | C5 | H11 | 109.157 | H8 | C4 | H9 | 109.989 | |
| H10 | C5 | H11 | 109.989 |