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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.979397 |
| Energy at 298.15K | |
| HF Energy | -153.477208 |
| Nuclear repulsion energy | 74.196376 |
| 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' | 3209 | 3031 | 11.76 | |||
| 2 | A' | 3114 | 2941 | 8.03 | |||
| 3 | A' | 3038 | 2870 | 15.49 | |||
| 4 | A' | 1529 | 1444 | 4.75 | |||
| 5 | A' | 1448 | 1367 | 22.35 | |||
| 6 | A' | 1427 | 1348 | 9.85 | |||
| 7 | A' | 1393 | 1315 | 4.03 | |||
| 8 | A' | 1123 | 1060 | 8.88 | |||
| 9 | A' | 1100 | 1039 | 11.65 | |||
| 10 | A' | 913 | 863 | 0.00 | |||
| 11 | A' | 425 | 402 | 5.20 | |||
| 12 | A" | 3220 | 3041 | 11.10 | |||
| 13 | A" | 3081 | 2910 | 4.24 | |||
| 14 | A" | 1517 | 1433 | 3.55 | |||
| 15 | A" | 1278 | 1207 | 0.64 | |||
| 16 | A" | 863 | 815 | 0.03 | |||
| 17 | A" | 250 | 236 | 3.54 | |||
| 18 | A" | 436i | 412i | 36.37 |
| A | B | C |
|---|---|---|
| 1.30710 | 0.32142 | 0.28507 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.047 | -0.582 | 0.000 |
| C2 | 0.000 | 0.522 | 0.000 |
| O3 | -1.302 | 0.071 | 0.000 |
| H4 | 2.054 | -0.163 | 0.000 |
| H5 | 0.933 | -1.210 | 0.884 |
| H6 | 0.933 | -1.210 | -0.884 |
| H7 | 0.108 | 1.185 | 0.872 |
| H8 | 0.108 | 1.185 | -0.872 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5212 | 2.4377 | 1.0914 | 1.0900 | 1.0900 | 2.1819 | 2.1819 | C2 | 1.5212 | 1.3778 | 2.1654 | 2.1565 | 2.1565 | 1.1002 | 1.1002 | O3 | 2.4377 | 1.3778 | 3.3644 | 2.7233 | 2.7233 | 1.9970 | 1.9970 | H4 | 1.0914 | 2.1654 | 3.3644 | 1.7706 | 1.7706 | 2.5224 | 2.5224 | H5 | 1.0900 | 2.1565 | 2.7233 | 1.7706 | 1.7671 | 2.5325 | 3.0813 | H6 | 1.0900 | 2.1565 | 2.7233 | 1.7706 | 1.7671 | 3.0813 | 2.5325 | H7 | 2.1819 | 1.1002 | 1.9970 | 2.5224 | 2.5325 | 3.0813 | 1.7433 | H8 | 2.1819 | 1.1002 | 1.9970 | 2.5224 | 3.0813 | 2.5325 | 1.7433 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.376 | C1 | C2 | H7 | 111.676 | |
| C1 | C2 | H8 | 111.676 | C2 | C1 | H4 | 110.888 | |
| C2 | C1 | H5 | 110.263 | C2 | C1 | H6 | 110.263 | |
| O3 | C2 | H7 | 106.856 | O3 | C2 | H8 | 106.856 | |
| H4 | C1 | H5 | 108.521 | H4 | C1 | H6 | 108.521 | |
| H5 | C1 | H6 | 108.313 | H7 | C2 | H8 | 104.794 |