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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 | -1272.930824 |
| Energy at 298.15K | -1272.937133 |
| Nuclear repulsion energy | 369.219717 |
| 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 | 3198 | 3036 | 2.59 | |||
| 2 | A | 3183 | 3022 | 0.01 | |||
| 3 | A | 3097 | 2940 | 4.11 | |||
| 4 | A | 1503 | 1427 | 6.84 | |||
| 5 | A | 1483 | 1408 | 7.84 | |||
| 6 | A | 1351 | 1283 | 0.20 | |||
| 7 | A | 985 | 935 | 1.50 | |||
| 8 | A | 984 | 934 | 1.49 | |||
| 9 | A | 738 | 700 | 0.21 | |||
| 10 | A | 519 | 492 | 0.19 | |||
| 11 | A | 276 | 262 | 0.13 | |||
| 12 | A | 194 | 184 | 0.98 | |||
| 13 | A | 160 | 152 | 1.33 | |||
| 14 | A | 63 | 60 | 1.65 | |||
| 15 | B | 3198 | 3036 | 2.09 | |||
| 16 | B | 3182 | 3021 | 2.69 | |||
| 17 | B | 3097 | 2940 | 26.51 | |||
| 18 | B | 1501 | 1425 | 8.79 | |||
| 19 | B | 1482 | 1407 | 9.30 | |||
| 20 | B | 1354 | 1285 | 6.37 | |||
| 21 | B | 987 | 937 | 1.18 | |||
| 22 | B | 976 | 927 | 12.08 | |||
| 23 | B | 736 | 699 | 1.09 | |||
| 24 | B | 510 | 484 | 14.12 | |||
| 25 | B | 279 | 265 | 0.66 | |||
| 26 | B | 189 | 180 | 0.65 | |||
| 27 | B | 98 | 93 | 3.77 |
| A | B | C |
|---|---|---|
| 0.14604 | 0.04823 | 0.04812 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.103 |
| S2 | 0.000 | 1.626 | -0.143 |
| S3 | 0.000 | -1.626 | -0.143 |
| C4 | 1.721 | 1.634 | -0.686 |
| C5 | -1.721 | -1.634 | -0.686 |
| H6 | 1.827 | 2.464 | -1.377 |
| H7 | -1.827 | -2.464 | -1.377 |
| H8 | 2.382 | 1.771 | 0.160 |
| H9 | 1.943 | 0.706 | -1.199 |
| H10 | -2.382 | -1.771 | 0.160 |
| H11 | -1.943 | -0.706 | -1.199 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0489 | 2.0489 | 2.9716 | 2.9716 | 3.9447 | 3.9447 | 3.1148 | 3.0937 | 3.1148 | 3.0937 | S2 | 2.0489 | 3.2520 | 1.8039 | 3.7260 | 2.3585 | 4.6464 | 2.4060 | 2.3946 | 4.1602 | 3.2135 | S3 | 2.0489 | 3.2520 | 3.7260 | 1.8039 | 4.6464 | 2.3585 | 4.1602 | 3.2135 | 2.4060 | 2.3946 | C4 | 2.9716 | 1.8039 | 3.7260 | 4.7460 | 1.0853 | 5.4646 | 1.0823 | 1.0835 | 5.3986 | 4.3773 | C5 | 2.9716 | 3.7260 | 1.8039 | 4.7460 | 5.4646 | 1.0853 | 5.3986 | 4.3773 | 1.0823 | 1.0835 | H6 | 3.9447 | 2.3585 | 4.6464 | 1.0853 | 5.4646 | 6.1354 | 1.7747 | 1.7707 | 6.1660 | 4.9291 | H7 | 3.9447 | 4.6464 | 2.3585 | 5.4646 | 1.0853 | 6.1354 | 6.1660 | 4.9291 | 1.7747 | 1.7707 | H8 | 3.1148 | 2.4060 | 4.1602 | 1.0823 | 5.3986 | 1.7747 | 6.1660 | 1.7812 | 5.9371 | 5.1661 | H9 | 3.0937 | 2.3946 | 3.2135 | 1.0835 | 4.3773 | 1.7707 | 4.9291 | 1.7812 | 5.1661 | 4.1343 | H10 | 3.1148 | 4.1602 | 2.4060 | 5.3986 | 1.0823 | 6.1660 | 1.7747 | 5.9371 | 5.1661 | 1.7812 | H11 | 3.0937 | 3.2135 | 2.3946 | 4.3773 | 1.0835 | 4.9291 | 1.7707 | 5.1661 | 4.1343 | 1.7812 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 100.746 | S1 | S3 | C5 | 100.746 | |
| S2 | S1 | S3 | 105.049 | S2 | C4 | H6 | 106.783 | |
| S2 | C4 | H8 | 110.430 | S2 | C4 | H9 | 109.514 | |
| S3 | C5 | H7 | 106.783 | S3 | C5 | H10 | 110.430 | |
| S3 | C5 | H11 | 109.514 | H6 | C4 | H8 | 109.918 | |
| H6 | C4 | H9 | 109.464 | H7 | C5 | H10 | 109.918 | |
| H7 | C5 | H11 | 109.464 | H8 | C4 | H9 | 110.650 | |
| H10 | C5 | H11 | 110.650 |