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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 | -152.886225 |
| Energy at 298.15K | |
| HF Energy | -152.615650 |
| Nuclear repulsion energy | 72.468443 |
| 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' | 3174 | 3009 | 18.29 | |||
| 2 | A' | 3099 | 2938 | 9.25 | |||
| 3 | A' | 3058 | 2899 | 19.25 | |||
| 4 | A' | 1602 | 1519 | 6.57 | |||
| 5 | A' | 1546 | 1465 | 5.14 | |||
| 6 | A' | 1495 | 1417 | 8.01 | |||
| 7 | A' | 1418 | 1344 | 4.37 | |||
| 8 | A' | 1140 | 1081 | 5.56 | |||
| 9 | A' | 1018 | 966 | 14.94 | |||
| 10 | A' | 864 | 819 | 0.26 | |||
| 11 | A' | 394 | 374 | 5.50 | |||
| 12 | A" | 3182 | 3017 | 19.88 | |||
| 13 | A" | 3093 | 2932 | 6.28 | |||
| 14 | A" | 1593 | 1510 | 2.98 | |||
| 15 | A" | 1330 | 1261 | 1.38 | |||
| 16 | A" | 932 | 883 | 0.03 | |||
| 17 | A" | 272 | 258 | 7.59 | |||
| 18 | A" | 376i | 356i | 39.14 |
| A | B | C |
|---|---|---|
| 1.22579 | 0.30841 | 0.27153 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.094 | -0.531 | 0.000 |
| C2 | 0.000 | 0.551 | 0.000 |
| O3 | -1.348 | -0.015 | 0.000 |
| H4 | 2.087 | -0.071 | 0.000 |
| H5 | 0.994 | -1.162 | 0.888 |
| H6 | 0.994 | -1.162 | -0.888 |
| H7 | 0.074 | 1.198 | 0.884 |
| H8 | 0.074 | 1.198 | -0.884 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5386 | 2.4960 | 1.0944 | 1.0934 | 1.0934 | 2.1941 | 2.1941 | C2 | 1.5386 | 1.4621 | 2.1778 | 2.1700 | 2.1700 | 1.0985 | 1.0985 | O3 | 2.4960 | 1.4621 | 3.4356 | 2.7548 | 2.7548 | 2.0677 | 2.0677 | H4 | 1.0944 | 2.1778 | 3.4356 | 1.7808 | 1.7808 | 2.5392 | 2.5392 | H5 | 1.0934 | 2.1700 | 2.7548 | 1.7808 | 1.7754 | 2.5331 | 3.0914 | H6 | 1.0934 | 2.1700 | 2.7548 | 1.7808 | 1.7754 | 3.0914 | 2.5331 | H7 | 2.1941 | 1.0985 | 2.0677 | 2.5392 | 2.5331 | 3.0914 | 1.7686 | H8 | 2.1941 | 1.0985 | 2.0677 | 2.5392 | 3.0914 | 2.5331 | 1.7686 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.545 | C1 | C2 | H7 | 111.522 | |
| C1 | C2 | H8 | 111.522 | C2 | C1 | H4 | 110.465 | |
| C2 | C1 | H5 | 109.914 | C2 | C1 | H6 | 109.914 | |
| O3 | C2 | H7 | 106.850 | O3 | C2 | H8 | 106.850 | |
| H4 | C1 | H5 | 108.973 | H4 | C1 | H6 | 108.973 | |
| H5 | C1 | H6 | 108.563 | H7 | C2 | H8 | 107.232 |