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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 | -151.664432 |
| Energy at 298.15K | -151.669442 |
| HF Energy | -151.542593 |
| Nuclear repulsion energy | 71.744805 |
| 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' | 3560 | 3164 | 1.86 | |||
| 2 | A' | 3378 | 3003 | 1.36 | |||
| 3 | A' | 3360 | 2986 | 4.52 | |||
| 4 | A' | 1734 | 1541 | 1.59 | |||
| 5 | A' | 1663 | 1478 | 1.34 | |||
| 6 | A' | 1612 | 1433 | 0.51 | |||
| 7 | A' | 1547 | 1375 | 12.66 | |||
| 8 | A' | 1213 | 1078 | 1.25 | |||
| 9 | A' | 1185 | 1054 | 5.57 | |||
| 10 | A' | 996 | 885 | 1.58 | |||
| 11 | A' | 420 | 374 | 1.77 | |||
| 12 | A" | 3563 | 3167 | 2.63 | |||
| 13 | A" | 3467 | 3082 | 7.98 | |||
| 14 | A" | 1725 | 1533 | 0.76 | |||
| 15 | A" | 1393 | 1238 | 1.55 | |||
| 16 | A" | 944 | 839 | 0.07 | |||
| 17 | A" | 375 | 334 | 25.20 | |||
| 18 | A" | 187 | 166 | 0.92 |
| A | B | C |
|---|---|---|
| 1.22440 | 0.29884 | 0.26458 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.097 | -0.570 | 0.000 |
| C2 | 0.000 | 0.548 | 0.000 |
| O3 | -1.366 | 0.033 | 0.000 |
| H4 | 2.102 | -0.115 | 0.000 |
| H5 | 1.000 | -1.207 | 0.895 |
| H6 | 1.000 | -1.207 | -0.895 |
| H7 | 0.121 | 1.197 | 0.896 |
| H8 | 0.121 | 1.197 | -0.896 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5660 | 2.5354 | 1.1031 | 1.1028 | 1.1028 | 2.2083 | 2.2083 | C2 | 1.5660 | 1.4596 | 2.2039 | 2.2090 | 2.2090 | 1.1132 | 1.1132 | O3 | 2.5354 | 1.4596 | 3.4709 | 2.8166 | 2.8166 | 2.0903 | 2.0903 | H4 | 1.1031 | 2.2039 | 3.4709 | 1.7913 | 1.7913 | 2.5391 | 2.5391 | H5 | 1.1028 | 2.2090 | 2.8166 | 1.7913 | 1.7892 | 2.5597 | 3.1238 | H6 | 1.1028 | 2.2090 | 2.8166 | 1.7913 | 1.7892 | 3.1238 | 2.5597 | H7 | 2.2083 | 1.1132 | 2.0903 | 2.5391 | 2.5597 | 3.1238 | 1.7920 | H8 | 2.2083 | 1.1132 | 2.0903 | 2.5391 | 3.1238 | 2.5597 | 1.7920 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 113.812 | C1 | C2 | H7 | 109.872 | |
| C1 | C2 | H8 | 109.872 | C2 | C1 | H4 | 110.111 | |
| C2 | C1 | H5 | 110.525 | C2 | C1 | H6 | 110.525 | |
| O3 | C2 | H7 | 107.921 | O3 | C2 | H8 | 107.921 | |
| H4 | C1 | H5 | 108.593 | H4 | C1 | H6 | 108.593 | |
| H5 | C1 | H6 | 108.435 | H7 | C2 | H8 | 107.207 |