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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 | -1272.445039 |
| Energy at 298.15K | -1272.451341 |
| Nuclear repulsion energy | 364.978806 |
| 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 | 3246 | 3053 | 5.67 | |||
| 2 | A | 3235 | 3043 | 0.07 | |||
| 3 | A | 3127 | 2941 | 3.49 | |||
| 4 | A | 1516 | 1426 | 7.73 | |||
| 5 | A | 1491 | 1403 | 9.31 | |||
| 6 | A | 1417 | 1333 | 0.15 | |||
| 7 | A | 1020 | 960 | 0.11 | |||
| 8 | A | 1017 | 957 | 2.49 | |||
| 9 | A | 748 | 704 | 0.17 | |||
| 10 | A | 502 | 472 | 0.33 | |||
| 11 | A | 272 | 256 | 0.39 | |||
| 12 | A | 197 | 185 | 1.36 | |||
| 13 | A | 161 | 152 | 1.30 | |||
| 14 | A | 64 | 60 | 2.13 | |||
| 15 | B | 3246 | 3053 | 2.33 | |||
| 16 | B | 3235 | 3043 | 4.85 | |||
| 17 | B | 3126 | 2941 | 32.35 | |||
| 18 | B | 1514 | 1424 | 14.04 | |||
| 19 | B | 1492 | 1403 | 9.12 | |||
| 20 | B | 1420 | 1335 | 4.04 | |||
| 21 | B | 1018 | 957 | 2.15 | |||
| 22 | B | 1013 | 952 | 11.12 | |||
| 23 | B | 747 | 703 | 0.89 | |||
| 24 | B | 501 | 471 | 15.11 | |||
| 25 | B | 280 | 263 | 1.11 | |||
| 26 | B | 188 | 177 | 0.74 | |||
| 27 | B | 95 | 89 | 3.49 |
| A | B | C |
|---|---|---|
| 0.15096 | 0.04597 | 0.04562 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.075 |
| S2 | 0.000 | 1.655 | -0.158 |
| S3 | 0.000 | -1.655 | -0.158 |
| C4 | 1.743 | 1.739 | -0.637 |
| C5 | -1.743 | -1.739 | -0.637 |
| H6 | 1.850 | 2.607 | -1.287 |
| H7 | -1.850 | -2.607 | -1.287 |
| H8 | 2.381 | 1.860 | 0.235 |
| H9 | 2.030 | 0.847 | -1.190 |
| H10 | -2.381 | -1.860 | 0.235 |
| H11 | -2.030 | -0.847 | -1.190 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0640 | 2.0640 | 2.9991 | 2.9991 | 3.9748 | 3.9748 | 3.1361 | 3.1574 | 3.1361 | 3.1574 | S2 | 2.0640 | 3.3106 | 1.8098 | 3.8458 | 2.3673 | 4.7820 | 2.4219 | 2.4167 | 4.2641 | 3.3835 | S3 | 2.0640 | 3.3106 | 3.8458 | 1.8098 | 4.7820 | 2.3673 | 4.2641 | 3.3835 | 2.4219 | 2.4167 | C4 | 2.9991 | 1.8098 | 3.8458 | 4.9247 | 1.0895 | 5.6768 | 1.0874 | 1.0880 | 5.5430 | 4.6078 | C5 | 2.9991 | 3.8458 | 1.8098 | 4.9247 | 5.6768 | 1.0895 | 5.5430 | 4.6078 | 1.0874 | 1.0880 | H6 | 3.9748 | 2.3673 | 4.7820 | 1.0895 | 5.6768 | 6.3944 | 1.7762 | 1.7721 | 6.3387 | 5.1962 | H7 | 3.9748 | 4.7820 | 2.3673 | 5.6768 | 1.0895 | 6.3944 | 6.3387 | 5.1962 | 1.7762 | 1.7721 | H8 | 3.1361 | 2.4219 | 4.2641 | 1.0874 | 5.5430 | 1.7762 | 6.3387 | 1.7834 | 6.0431 | 5.3683 | H9 | 3.1574 | 2.4167 | 3.3835 | 1.0880 | 4.6078 | 1.7721 | 5.1962 | 1.7834 | 5.3683 | 4.3996 | H10 | 3.1361 | 4.2641 | 2.4219 | 5.5430 | 1.0874 | 6.3387 | 1.7762 | 6.0431 | 5.3683 | 1.7834 | H11 | 3.1574 | 3.3835 | 2.4167 | 4.6078 | 1.0880 | 5.1962 | 1.7721 | 5.3683 | 4.3996 | 1.7834 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.263 | S1 | S3 | C5 | 101.263 | |
| S2 | S1 | S3 | 106.644 | S2 | C4 | H6 | 106.831 | |
| S2 | C4 | H8 | 110.958 | S2 | C4 | H9 | 110.530 | |
| S3 | C5 | H7 | 106.831 | S3 | C5 | H10 | 110.958 | |
| S3 | C5 | H11 | 110.530 | H6 | C4 | H8 | 109.365 | |
| H6 | C4 | H9 | 108.943 | H7 | C5 | H10 | 109.365 | |
| H7 | C5 | H11 | 108.943 | H8 | C4 | H9 | 110.131 | |
| H10 | C5 | H11 | 110.131 |