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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 | -1272.429629 |
| Energy at 298.15K | -1272.435934 |
| Nuclear repulsion energy | 365.276054 |
| 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 | 3235 | 3048 | 3.71 | |||
| 2 | A | 3221 | 3035 | 0.00 | |||
| 3 | A | 3119 | 2938 | 2.48 | |||
| 4 | A | 1542 | 1453 | 8.76 | |||
| 5 | A | 1521 | 1433 | 9.35 | |||
| 6 | A | 1431 | 1348 | 0.06 | |||
| 7 | A | 1036 | 976 | 1.19 | |||
| 8 | A | 1033 | 973 | 4.74 | |||
| 9 | A | 752 | 708 | 0.13 | |||
| 10 | A | 506 | 477 | 0.51 | |||
| 11 | A | 276 | 260 | 0.48 | |||
| 12 | A | 195 | 184 | 1.69 | |||
| 13 | A | 161 | 152 | 1.53 | |||
| 14 | A | 63 | 60 | 2.42 | |||
| 15 | B | 3235 | 3048 | 2.55 | |||
| 16 | B | 3221 | 3035 | 3.49 | |||
| 17 | B | 3118 | 2938 | 21.61 | |||
| 18 | B | 1541 | 1452 | 13.68 | |||
| 19 | B | 1520 | 1432 | 10.17 | |||
| 20 | B | 1434 | 1351 | 3.48 | |||
| 21 | B | 1036 | 976 | 1.93 | |||
| 22 | B | 1028 | 968 | 18.67 | |||
| 23 | B | 751 | 707 | 1.12 | |||
| 24 | B | 505 | 475 | 13.98 | |||
| 25 | B | 281 | 265 | 1.22 | |||
| 26 | B | 187 | 177 | 0.80 | |||
| 27 | B | 97 | 91 | 3.92 |
| A | B | C |
|---|---|---|
| 0.14991 | 0.04616 | 0.04593 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.080 |
| S2 | 0.000 | 1.653 | -0.152 |
| S3 | 0.000 | -1.653 | -0.152 |
| C4 | 1.738 | 1.727 | -0.652 |
| C5 | -1.738 | -1.727 | -0.652 |
| H6 | 1.843 | 2.598 | -1.305 |
| H7 | -1.843 | -2.598 | -1.305 |
| H8 | 2.387 | 1.844 | 0.216 |
| H9 | 2.013 | 0.830 | -1.209 |
| H10 | -2.387 | -1.844 | 0.216 |
| H11 | -2.013 | -0.830 | -1.209 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0616 | 2.0616 | 3.0008 | 3.0008 | 3.9791 | 3.9791 | 3.1379 | 3.1592 | 3.1379 | 3.1592 | S2 | 2.0616 | 3.3052 | 1.8096 | 3.8333 | 2.3703 | 4.7738 | 2.4228 | 2.4174 | 4.2498 | 3.3662 | S3 | 2.0616 | 3.3052 | 3.8333 | 1.8096 | 4.7738 | 2.3703 | 4.2498 | 3.3662 | 2.4228 | 2.4174 | C4 | 3.0008 | 1.8096 | 3.8333 | 4.9003 | 1.0927 | 5.6527 | 1.0903 | 1.0912 | 5.5247 | 4.5734 | C5 | 3.0008 | 3.8333 | 1.8096 | 4.9003 | 5.6527 | 1.0927 | 5.5247 | 4.5734 | 1.0903 | 1.0912 | H6 | 3.9791 | 2.3703 | 4.7738 | 1.0927 | 5.6527 | 6.3701 | 1.7819 | 1.7781 | 6.3194 | 5.1601 | H7 | 3.9791 | 4.7738 | 2.3703 | 5.6527 | 1.0927 | 6.3701 | 6.3194 | 5.1601 | 1.7819 | 1.7781 | H8 | 3.1379 | 2.4228 | 4.2498 | 1.0903 | 5.5247 | 1.7819 | 6.3194 | 1.7881 | 6.0328 | 5.3422 | H9 | 3.1592 | 2.4174 | 3.3662 | 1.0912 | 4.5734 | 1.7781 | 5.1601 | 1.7881 | 5.3422 | 4.3544 | H10 | 3.1379 | 4.2498 | 2.4228 | 5.5247 | 1.0903 | 6.3194 | 1.7819 | 6.0328 | 5.3422 | 1.7881 | H11 | 3.1592 | 3.3662 | 2.4174 | 4.5734 | 1.0912 | 5.1601 | 1.7781 | 5.3422 | 4.3544 | 1.7881 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.441 | S1 | S3 | C5 | 101.441 | |
| S2 | S1 | S3 | 106.567 | S2 | C4 | H6 | 106.904 | |
| S2 | C4 | H8 | 110.884 | S2 | C4 | H9 | 110.431 | |
| S3 | C5 | H7 | 106.904 | S3 | C5 | H10 | 110.884 | |
| S3 | C5 | H11 | 110.431 | H6 | C4 | H8 | 109.424 | |
| H6 | C4 | H9 | 109.018 | H7 | C5 | H10 | 109.424 | |
| H7 | C5 | H11 | 109.018 | H8 | C4 | H9 | 110.106 | |
| H10 | C5 | H11 | 110.106 |