| |
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 | -628.137201 |
| Energy at 298.15K | -628.143461 |
| Nuclear repulsion energy | 289.027582 |
| 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' | 3329 | 3134 | 0.90 | |||
| 2 | A' | 3261 | 3070 | 7.97 | |||
| 3 | A' | 3226 | 3037 | 1.91 | |||
| 4 | A' | 1710 | 1610 | 1.09 | |||
| 5 | A' | 1451 | 1366 | 10.92 | |||
| 6 | A' | 1316 | 1239 | 0.77 | |||
| 7 | A' | 1087 | 1024 | 55.16 | |||
| 8 | A' | 1030 | 970 | 22.07 | |||
| 9 | A' | 1011 | 952 | 46.79 | |||
| 10 | A' | 963 | 907 | 10.77 | |||
| 11 | A' | 723 | 681 | 65.31 | |||
| 12 | A' | 655 | 617 | 5.55 | |||
| 13 | A' | 504 | 474 | 1.79 | |||
| 14 | A' | 312 | 294 | 2.73 | |||
| 15 | A' | 214 | 201 | 3.00 | |||
| 16 | A' | 91 | 85 | 0.53 | |||
| 17 | A" | 3329 | 3134 | 2.05 | |||
| 18 | A" | 3257 | 3066 | 4.81 | |||
| 19 | A" | 3225 | 3036 | 4.75 | |||
| 20 | A" | 1701 | 1602 | 1.53 | |||
| 21 | A" | 1448 | 1363 | 2.86 | |||
| 22 | A" | 1299 | 1223 | 10.87 | |||
| 23 | A" | 1026 | 966 | 0.04 | |||
| 24 | A" | 1004 | 946 | 40.23 | |||
| 25 | A" | 961 | 905 | 3.68 | |||
| 26 | A" | 682 | 642 | 15.67 | |||
| 27 | A" | 571 | 538 | 3.31 | |||
| 28 | A" | 487 | 458 | 9.23 | |||
| 29 | A" | 258 | 242 | 8.41 | |||
| 30 | A" | 161 | 151 | 0.37 |
| A | B | C |
|---|---|---|
| 0.16474 | 0.07452 | 0.06600 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.590 | -0.514 | 0.000 |
| O2 | 1.294 | 0.828 | 0.000 |
| C3 | -0.617 | -0.486 | 1.332 |
| C4 | -0.617 | -0.486 | -1.332 |
| C5 | -0.617 | 0.528 | 2.198 |
| C6 | -0.617 | 0.528 | -2.198 |
| H7 | -1.266 | -1.351 | 1.394 |
| H8 | -1.266 | -1.351 | -1.394 |
| H9 | -1.303 | 0.554 | 3.033 |
| H10 | -1.303 | 0.554 | -3.033 |
| H11 | 0.077 | 1.348 | 2.070 |
| H12 | 0.077 | 1.348 | -2.070 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.5160 | 1.7976 | 1.7976 | 2.7155 | 2.7155 | 2.4673 | 2.4673 | 3.7315 | 3.7315 | 2.8311 | 2.8311 | O2 | 1.5160 | 2.6745 | 2.6745 | 2.9280 | 2.9280 | 3.6397 | 3.6397 | 4.0025 | 4.0025 | 2.4566 | 2.4566 | C3 | 1.7976 | 2.6745 | 2.6643 | 1.3333 | 3.6730 | 1.0835 | 2.9331 | 2.1085 | 4.5396 | 2.0951 | 3.9266 | C4 | 1.7976 | 2.6745 | 2.6643 | 3.6730 | 1.3333 | 2.9331 | 1.0835 | 4.5396 | 2.1085 | 3.9266 | 2.0951 | C5 | 2.7155 | 2.9280 | 1.3333 | 3.6730 | 4.3964 | 2.1445 | 4.1058 | 1.0811 | 5.2762 | 1.0821 | 4.4011 | C6 | 2.7155 | 2.9280 | 3.6730 | 1.3333 | 4.3964 | 4.1058 | 2.1445 | 5.2762 | 1.0811 | 4.4011 | 1.0821 | H7 | 2.4673 | 3.6397 | 1.0835 | 2.9331 | 2.1445 | 4.1058 | 2.7884 | 2.5136 | 4.8201 | 3.0899 | 4.5924 | H8 | 2.4673 | 3.6397 | 2.9331 | 1.0835 | 4.1058 | 2.1445 | 2.7884 | 4.8201 | 2.5136 | 4.5924 | 3.0899 | H9 | 3.7315 | 4.0025 | 2.1085 | 4.5396 | 1.0811 | 5.2762 | 2.5136 | 4.8201 | 6.0662 | 1.8611 | 5.3455 | H10 | 3.7315 | 4.0025 | 4.5396 | 2.1085 | 5.2762 | 1.0811 | 4.8201 | 2.5136 | 6.0662 | 5.3455 | 1.8611 | H11 | 2.8311 | 2.4566 | 2.0951 | 3.9266 | 1.0821 | 4.4011 | 3.0899 | 4.5924 | 1.8611 | 5.3455 | 4.1395 | H12 | 2.8311 | 2.4566 | 3.9266 | 2.0951 | 4.4011 | 1.0821 | 4.5924 | 3.0899 | 5.3455 | 1.8611 | 4.1395 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 119.560 | S1 | C3 | H7 | 115.586 | |
| S1 | C4 | C6 | 119.560 | S1 | C4 | H8 | 115.586 | |
| O2 | S1 | C3 | 107.326 | O2 | S1 | C4 | 107.326 | |
| C3 | S1 | C4 | 95.646 | C3 | C5 | H9 | 121.340 | |
| C3 | C5 | H11 | 119.954 | C4 | C6 | H10 | 121.340 | |
| C4 | C6 | H12 | 119.954 | C5 | C3 | H7 | 124.759 | |
| C6 | C4 | H8 | 124.759 | H9 | C5 | H11 | 118.706 | |
| H10 | C6 | H12 | 118.706 |