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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 | -153.939435 |
| Energy at 298.15K | -153.944368 |
| HF Energy | -153.468578 |
| Nuclear repulsion energy | 73.920383 |
| 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' | 3195 | 3007 | 31.54 | |||
| 2 | A' | 3114 | 2931 | 3.05 | |||
| 3 | A' | 3016 | 2839 | 1.72 | |||
| 4 | A' | 2475 | 2330 | 3337.29 | |||
| 5 | A' | 1554 | 1463 | 3.86 | |||
| 6 | A' | 1463 | 1377 | 1.84 | |||
| 7 | A' | 1321 | 1244 | 195.05 | |||
| 8 | A' | 1183 | 1114 | 42.34 | |||
| 9 | A' | 1005 | 946 | 125.75 | |||
| 10 | A' | 862 | 812 | 191.09 | |||
| 11 | A' | 195 | 184 | 115.91 | |||
| 12 | A" | 3785 | 3564 | 546.54 | |||
| 13 | A" | 3200 | 3013 | 10.23 | |||
| 14 | A" | 2473 | 2329 | 79.58 | |||
| 15 | A" | 1525 | 1435 | 10.37 | |||
| 16 | A" | 965 | 909 | 7.79 | |||
| 17 | A" | 392 | 369 | 51.56 | |||
| 18 | A" | 208 | 196 | 0.22 |
| A | B | C |
|---|---|---|
| 1.29411 | 0.31941 | 0.28294 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.055 | -0.571 | 0.000 |
| C2 | 0.000 | 0.526 | 0.000 |
| O3 | -1.310 | 0.054 | 0.000 |
| H4 | 2.059 | -0.143 | 0.000 |
| H5 | 0.946 | -1.199 | 0.884 |
| H6 | 0.946 | -1.199 | -0.884 |
| H7 | 0.100 | 1.187 | 0.873 |
| H8 | 0.100 | 1.187 | -0.873 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5222 | 2.4467 | 1.0914 | 1.0898 | 1.0898 | 2.1828 | 2.1828 | C2 | 1.5222 | 1.3926 | 2.1649 | 2.1568 | 2.1568 | 1.0998 | 1.0998 | O3 | 2.4467 | 1.3926 | 3.3751 | 2.7279 | 2.7279 | 2.0087 | 2.0087 | H4 | 1.0914 | 2.1649 | 3.3751 | 1.7712 | 1.7712 | 2.5234 | 2.5234 | H5 | 1.0898 | 2.1568 | 2.7279 | 1.7712 | 1.7675 | 2.5314 | 3.0815 | H6 | 1.0898 | 2.1568 | 2.7279 | 1.7712 | 1.7675 | 3.0815 | 2.5314 | H7 | 2.1828 | 1.0998 | 2.0087 | 2.5234 | 2.5314 | 3.0815 | 1.7468 | H8 | 2.1828 | 1.0998 | 2.0087 | 2.5234 | 3.0815 | 2.5314 | 1.7468 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.087 | C1 | C2 | H7 | 111.708 | |
| C1 | C2 | H8 | 111.708 | C2 | C1 | H4 | 110.780 | |
| C2 | C1 | H5 | 110.229 | C2 | C1 | H6 | 110.229 | |
| O3 | C2 | H7 | 106.811 | O3 | C2 | H8 | 106.811 | |
| H4 | C1 | H5 | 108.584 | H4 | C1 | H6 | 108.584 | |
| H5 | C1 | H6 | 108.371 | H7 | C2 | H8 | 105.155 |