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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 | -1272.502958 |
| Energy at 298.15K | -1272.509222 |
| Nuclear repulsion energy | 363.452848 |
| 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 | 3232 | 3042 | 9.84 | |||
| 2 | A | 3219 | 3031 | 0.22 | |||
| 3 | A | 3122 | 2939 | 4.03 | |||
| 4 | A | 1538 | 1448 | 5.91 | |||
| 5 | A | 1517 | 1428 | 6.86 | |||
| 6 | A | 1423 | 1339 | 0.60 | |||
| 7 | A | 1026 | 966 | 0.21 | |||
| 8 | A | 1023 | 963 | 3.32 | |||
| 9 | A | 739 | 696 | 0.06 | |||
| 10 | A | 496 | 466 | 0.39 | |||
| 11 | A | 272 | 256 | 0.49 | |||
| 12 | A | 193 | 181 | 1.56 | |||
| 13 | A | 159 | 150 | 1.12 | |||
| 14 | A | 62 | 58 | 2.14 | |||
| 15 | B | 3232 | 3042 | 4.14 | |||
| 16 | B | 3219 | 3031 | 9.30 | |||
| 17 | B | 3121 | 2938 | 32.92 | |||
| 18 | B | 1537 | 1447 | 11.21 | |||
| 19 | B | 1516 | 1427 | 6.91 | |||
| 20 | B | 1425 | 1342 | 10.21 | |||
| 21 | B | 1025 | 965 | 1.77 | |||
| 22 | B | 1019 | 959 | 13.48 | |||
| 23 | B | 738 | 695 | 0.86 | |||
| 24 | B | 499 | 470 | 10.69 | |||
| 25 | B | 279 | 262 | 1.21 | |||
| 26 | B | 183 | 172 | 0.60 | |||
| 27 | B | 95 | 89 | 3.20 |
| A | B | C |
|---|---|---|
| 0.14932 | 0.04558 | 0.04530 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.084 |
| S2 | 0.000 | 1.661 | -0.160 |
| S3 | 0.000 | -1.661 | -0.160 |
| C4 | 1.750 | 1.747 | -0.643 |
| C5 | -1.750 | -1.747 | -0.643 |
| H6 | 1.856 | 2.616 | -1.290 |
| H7 | -1.856 | -2.616 | -1.290 |
| H8 | 2.387 | 1.866 | 0.230 |
| H9 | 2.036 | 0.854 | -1.196 |
| H10 | -2.387 | -1.866 | 0.230 |
| H11 | -2.036 | -0.854 | -1.196 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0746 | 2.0746 | 3.0159 | 3.0159 | 3.9911 | 3.9911 | 3.1475 | 3.1739 | 3.1475 | 3.1739 | S2 | 2.0746 | 3.3210 | 1.8176 | 3.8607 | 2.3745 | 4.7976 | 2.4272 | 2.4226 | 4.2758 | 3.3976 | S3 | 2.0746 | 3.3210 | 3.8607 | 1.8176 | 4.7976 | 2.3745 | 4.2758 | 3.3976 | 2.4272 | 2.4226 | C4 | 3.0159 | 1.8176 | 3.8607 | 4.9451 | 1.0895 | 5.6976 | 1.0873 | 1.0881 | 5.5610 | 4.6266 | C5 | 3.0159 | 3.8607 | 1.8176 | 4.9451 | 5.6976 | 1.0895 | 5.5610 | 4.6266 | 1.0873 | 1.0881 | H6 | 3.9911 | 2.3745 | 4.7976 | 1.0895 | 5.6976 | 6.4162 | 1.7770 | 1.7737 | 6.3566 | 5.2159 | H7 | 3.9911 | 4.7976 | 2.3745 | 5.6976 | 1.0895 | 6.4162 | 6.3566 | 5.2159 | 1.7770 | 1.7737 | H8 | 3.1475 | 2.4272 | 4.2758 | 1.0873 | 5.5610 | 1.7770 | 6.3566 | 1.7833 | 6.0589 | 5.3846 | H9 | 3.1739 | 2.4226 | 3.3976 | 1.0881 | 4.6266 | 1.7737 | 5.2159 | 1.7833 | 5.3846 | 4.4159 | H10 | 3.1475 | 4.2758 | 2.4272 | 5.5610 | 1.0873 | 6.3566 | 1.7770 | 6.0589 | 5.3846 | 1.7833 | H11 | 3.1739 | 3.3976 | 2.4226 | 4.6266 | 1.0881 | 5.2159 | 1.7737 | 5.3846 | 4.4159 | 1.7833 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.379 | S1 | S3 | C5 | 101.379 | |
| S2 | S1 | S3 | 106.336 | S2 | C4 | H6 | 106.843 | |
| S2 | C4 | H8 | 110.836 | S2 | C4 | H9 | 110.442 | |
| S3 | C5 | H7 | 106.843 | S3 | C5 | H10 | 110.836 | |
| S3 | C5 | H11 | 110.442 | H6 | C4 | H8 | 109.438 | |
| H6 | C4 | H9 | 109.081 | H7 | C5 | H10 | 109.438 | |
| H7 | C5 | H11 | 109.081 | H8 | C4 | H9 | 110.126 | |
| H10 | C5 | H11 | 110.126 |