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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 | -1266.350769 |
| Energy at 298.15K | -1266.357090 |
| Nuclear repulsion energy | 366.401919 |
| 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 | 3192 | 3037 | 4.23 | |||
| 2 | A | 3176 | 3021 | 0.00 | |||
| 3 | A | 3090 | 2940 | 2.76 | |||
| 4 | A | 1581 | 1504 | 9.94 | |||
| 5 | A | 1563 | 1486 | 9.72 | |||
| 6 | A | 1452 | 1381 | 0.00 | |||
| 7 | A | 1053 | 1002 | 0.47 | |||
| 8 | A | 1049 | 998 | 5.60 | |||
| 9 | A | 704 | 670 | 0.02 | |||
| 10 | A | 502 | 478 | 0.44 | |||
| 11 | A | 284 | 270 | 0.49 | |||
| 12 | A | 195 | 185 | 1.61 | |||
| 13 | A | 163 | 155 | 1.49 | |||
| 14 | A | 66 | 63 | 2.44 | |||
| 15 | B | 3192 | 3037 | 3.35 | |||
| 16 | B | 3176 | 3021 | 3.82 | |||
| 17 | B | 3090 | 2940 | 19.12 | |||
| 18 | B | 1580 | 1503 | 12.39 | |||
| 19 | B | 1562 | 1486 | 11.81 | |||
| 20 | B | 1455 | 1384 | 2.21 | |||
| 21 | B | 1052 | 1001 | 2.49 | |||
| 22 | B | 1045 | 994 | 18.84 | |||
| 23 | B | 703 | 669 | 1.54 | |||
| 24 | B | 491 | 467 | 12.70 | |||
| 25 | B | 288 | 274 | 0.94 | |||
| 26 | B | 187 | 178 | 0.78 | |||
| 27 | B | 102 | 97 | 4.29 |
| A | B | C |
|---|---|---|
| 0.14547 | 0.04717 | 0.04709 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.097 |
| S2 | 0.000 | 1.635 | -0.142 |
| S3 | 0.000 | -1.635 | -0.142 |
| C4 | 1.746 | 1.670 | -0.684 |
| C5 | -1.746 | -1.670 | -0.684 |
| H6 | 1.850 | 2.513 | -1.374 |
| H7 | -1.850 | -2.513 | -1.374 |
| H8 | 2.409 | 1.807 | 0.172 |
| H9 | 1.987 | 0.740 | -1.207 |
| H10 | -2.409 | -1.807 | 0.172 |
| H11 | -1.987 | -0.740 | -1.207 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0515 | 2.0515 | 3.0018 | 3.0018 | 3.9811 | 3.9811 | 3.1500 | 3.1311 | 3.1500 | 3.1311 | S2 | 2.0515 | 3.2701 | 1.8285 | 3.7768 | 2.3904 | 4.7066 | 2.4350 | 2.4252 | 4.2126 | 3.2747 | S3 | 2.0515 | 3.2701 | 3.7768 | 1.8285 | 4.7066 | 2.3904 | 4.2126 | 3.2747 | 2.4350 | 2.4252 | C4 | 3.0018 | 1.8285 | 3.7768 | 4.8314 | 1.0947 | 5.5592 | 1.0917 | 1.0930 | 5.4844 | 4.4734 | C5 | 3.0018 | 3.7768 | 1.8285 | 4.8314 | 5.5592 | 1.0947 | 5.4844 | 4.4734 | 1.0917 | 1.0930 | H6 | 3.9811 | 2.3904 | 4.7066 | 1.0947 | 5.5592 | 6.2418 | 1.7894 | 1.7862 | 6.2603 | 5.0334 | H7 | 3.9811 | 4.7066 | 2.3904 | 5.5592 | 1.0947 | 6.2418 | 6.2603 | 5.0334 | 1.7894 | 1.7862 | H8 | 3.1500 | 2.4350 | 4.2126 | 1.0917 | 5.4844 | 1.7894 | 6.2603 | 1.7933 | 6.0220 | 5.2638 | H9 | 3.1311 | 2.4252 | 3.2747 | 1.0930 | 4.4734 | 1.7862 | 5.0334 | 1.7933 | 5.2638 | 4.2403 | H10 | 3.1500 | 4.2126 | 2.4350 | 5.4844 | 1.0917 | 6.2603 | 1.7894 | 6.0220 | 5.2638 | 1.7933 | H11 | 3.1311 | 3.2747 | 2.4252 | 4.4734 | 1.0930 | 5.0334 | 1.7862 | 5.2638 | 4.2403 | 1.7933 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.214 | S1 | S3 | C5 | 101.214 | |
| S2 | S1 | S3 | 105.692 | S2 | C4 | H6 | 107.027 | |
| S2 | C4 | H8 | 110.443 | S2 | C4 | H9 | 109.646 | |
| S3 | C5 | H7 | 107.027 | S3 | C5 | H10 | 110.443 | |
| S3 | C5 | H11 | 109.646 | H6 | C4 | H8 | 109.857 | |
| H6 | C4 | H9 | 109.466 | H7 | C5 | H10 | 109.857 | |
| H7 | C5 | H11 | 109.466 | H8 | C4 | H9 | 110.338 | |
| H10 | C5 | H11 | 110.338 |