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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 | -1272.812053 |
| Energy at 298.15K | -1272.818322 |
| Nuclear repulsion energy | 368.256529 |
| 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 | 3189 | 3039 | 2.15 | |||
| 2 | A | 3174 | 3025 | 0.00 | |||
| 3 | A | 3071 | 2926 | 4.24 | |||
| 4 | A | 1498 | 1427 | 6.31 | |||
| 5 | A | 1477 | 1408 | 8.22 | |||
| 6 | A | 1348 | 1284 | 0.25 | |||
| 7 | A | 989 | 942 | 0.64 | |||
| 8 | A | 988 | 942 | 1.44 | |||
| 9 | A | 730 | 696 | 0.12 | |||
| 10 | A | 510 | 486 | 0.17 | |||
| 11 | A | 274 | 261 | 0.07 | |||
| 12 | A | 192 | 183 | 0.94 | |||
| 13 | A | 158 | 151 | 1.36 | |||
| 14 | A | 62 | 60 | 1.71 | |||
| 15 | B | 3189 | 3039 | 1.83 | |||
| 16 | B | 3174 | 3024 | 2.22 | |||
| 17 | B | 3071 | 2926 | 26.37 | |||
| 18 | B | 1496 | 1426 | 8.64 | |||
| 19 | B | 1476 | 1407 | 8.26 | |||
| 20 | B | 1350 | 1287 | 6.05 | |||
| 21 | B | 991 | 944 | 0.74 | |||
| 22 | B | 981 | 935 | 11.22 | |||
| 23 | B | 728 | 694 | 0.86 | |||
| 24 | B | 499 | 476 | 14.07 | |||
| 25 | B | 276 | 263 | 0.71 | |||
| 26 | B | 186 | 177 | 0.52 | |||
| 27 | B | 95 | 91 | 4.04 |
| A | B | C |
|---|---|---|
| 0.14465 | 0.04811 | 0.04798 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.109 |
| S2 | 0.000 | 1.630 | -0.144 |
| S3 | 0.000 | -1.630 | -0.144 |
| C4 | 1.726 | 1.630 | -0.690 |
| C5 | -1.726 | -1.630 | -0.690 |
| H6 | 1.832 | 2.458 | -1.390 |
| H7 | -1.832 | -2.458 | -1.390 |
| H8 | 2.388 | 1.771 | 0.160 |
| H9 | 1.942 | 0.692 | -1.197 |
| H10 | -2.388 | -1.771 | 0.160 |
| H11 | -1.942 | -0.692 | -1.197 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0556 | 2.0556 | 2.9785 | 2.9785 | 3.9552 | 3.9552 | 3.1211 | 3.0933 | 3.1211 | 3.0933 | S2 | 2.0556 | 3.2593 | 1.8099 | 3.7287 | 2.3654 | 4.6497 | 2.4114 | 2.3997 | 4.1668 | 3.2050 | S3 | 2.0556 | 3.2593 | 3.7287 | 1.8099 | 4.6497 | 2.3654 | 4.1668 | 3.2050 | 2.4114 | 2.3997 | C4 | 2.9785 | 1.8099 | 3.7287 | 4.7479 | 1.0895 | 5.4647 | 1.0866 | 1.0880 | 5.4052 | 4.3707 | C5 | 2.9785 | 3.7287 | 1.8099 | 4.7479 | 5.4647 | 1.0895 | 5.4052 | 4.3707 | 1.0866 | 1.0880 | H6 | 3.9552 | 2.3654 | 4.6497 | 1.0895 | 5.4647 | 6.1316 | 1.7841 | 1.7797 | 6.1725 | 4.9199 | H7 | 3.9552 | 4.6497 | 2.3654 | 5.4647 | 1.0895 | 6.1316 | 6.1725 | 4.9199 | 1.7841 | 1.7797 | H8 | 3.1211 | 2.4114 | 4.1668 | 1.0866 | 5.4052 | 1.7841 | 6.1725 | 1.7903 | 5.9466 | 5.1633 | H9 | 3.0933 | 2.3997 | 3.2050 | 1.0880 | 4.3707 | 1.7797 | 4.9199 | 1.7903 | 5.1633 | 4.1233 | H10 | 3.1211 | 4.1668 | 2.4114 | 5.4052 | 1.0866 | 6.1725 | 1.7841 | 5.9466 | 5.1633 | 1.7903 | H11 | 3.0933 | 3.2050 | 2.3997 | 4.3707 | 1.0880 | 4.9199 | 1.7797 | 5.1633 | 4.1233 | 1.7903 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 100.610 | S1 | S3 | C5 | 100.610 | |
| S2 | S1 | S3 | 104.891 | S2 | C4 | H6 | 106.685 | |
| S2 | C4 | H8 | 110.201 | S2 | C4 | H9 | 109.259 | |
| S3 | C5 | H7 | 106.685 | S3 | C5 | H10 | 110.201 | |
| S3 | C5 | H11 | 109.259 | H6 | C4 | H8 | 110.139 | |
| H6 | C4 | H9 | 109.641 | H7 | C5 | H10 | 110.139 | |
| H7 | C5 | H11 | 109.641 | H8 | C4 | H9 | 110.823 | |
| H10 | C5 | H11 | 110.823 |