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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.426221 |
| Energy at 298.15K | -192.433359 |
| HF Energy | -191.906974 |
| Nuclear repulsion energy | 124.865539 |
| 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 | 3909 | 3611 | 30.93 | |||
| 2 | A | 3357 | 3101 | 13.09 | |||
| 3 | A | 3342 | 3087 | 3.46 | |||
| 4 | A | 3268 | 3018 | 5.94 | |||
| 5 | A | 3256 | 3007 | 13.50 | |||
| 6 | A | 3243 | 2995 | 33.91 | |||
| 7 | A | 1613 | 1490 | 15.80 | |||
| 8 | A | 1543 | 1425 | 1.85 | |||
| 9 | A | 1505 | 1391 | 8.67 | |||
| 10 | A | 1378 | 1273 | 107.03 | |||
| 11 | A | 1312 | 1212 | 39.61 | |||
| 12 | A | 1266 | 1169 | 1.07 | |||
| 13 | A | 1260 | 1164 | 5.00 | |||
| 14 | A | 1204 | 1112 | 0.96 | |||
| 15 | A | 1151 | 1063 | 2.43 | |||
| 16 | A | 1140 | 1053 | 17.66 | |||
| 17 | A | 1054 | 974 | 9.04 | |||
| 18 | A | 1002 | 926 | 27.94 | |||
| 19 | A | 890 | 823 | 10.58 | |||
| 20 | A | 872 | 805 | 7.33 | |||
| 21 | A | 806 | 745 | 3.34 | |||
| 22 | A | 432 | 399 | 23.97 | |||
| 23 | A | 424 | 392 | 9.60 | |||
| 24 | A | 344 | 318 | 124.35 |
| A | B | C |
|---|---|---|
| 0.56436 | 0.23266 | 0.20063 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.235 | -0.017 | 0.480 |
| C2 | 0.908 | -0.736 | -0.137 |
| C3 | 0.877 | 0.771 | -0.135 |
| O4 | -1.453 | -0.113 | -0.197 |
| H5 | -0.314 | -0.025 | 1.562 |
| H6 | 1.612 | -1.244 | 0.507 |
| H7 | 0.707 | -1.232 | -1.075 |
| H8 | 1.558 | 1.306 | 0.512 |
| H9 | 0.666 | 1.259 | -1.076 |
| H10 | -1.910 | 0.729 | -0.104 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4846 | 1.4959 | 1.3965 | 1.0846 | 2.2170 | 2.1862 | 2.2290 | 2.2053 | 1.9242 | C2 | 1.4846 | 1.5068 | 2.4426 | 2.2102 | 1.0805 | 1.0799 | 2.2385 | 2.2176 | 3.1761 | C3 | 1.4959 | 1.5068 | 2.4929 | 2.2212 | 2.2383 | 2.2187 | 1.0811 | 1.0807 | 2.7880 | O4 | 1.3965 | 2.4426 | 2.4929 | 2.0971 | 3.3414 | 2.5857 | 3.4033 | 2.6730 | 0.9620 | H5 | 1.0846 | 2.2102 | 2.2212 | 2.0971 | 2.5111 | 3.0740 | 2.5258 | 3.0934 | 2.4268 | H6 | 2.2170 | 1.0805 | 2.2383 | 3.3414 | 2.5111 | 1.8222 | 2.5500 | 3.1084 | 4.0822 | H7 | 2.1862 | 1.0799 | 2.2187 | 2.5857 | 3.0740 | 1.8222 | 3.1117 | 2.4909 | 3.4107 | H8 | 2.2290 | 2.2385 | 1.0811 | 3.4033 | 2.5258 | 2.5500 | 3.1117 | 1.8222 | 3.5698 | H9 | 2.2053 | 2.2176 | 1.0807 | 2.6730 | 3.0934 | 3.1084 | 2.4909 | 1.8222 | 2.8044 | H10 | 1.9242 | 3.1761 | 2.7880 | 0.9620 | 2.4268 | 4.0822 | 3.4107 | 3.5698 | 2.8044 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.004 | C1 | C2 | H6 | 118.754 | |
| C1 | C2 | H7 | 116.073 | C1 | C3 | C2 | 59.262 | |
| C1 | C3 | H8 | 118.875 | C1 | C3 | H9 | 116.792 | |
| C1 | O4 | H10 | 107.926 | C2 | C1 | C3 | 60.734 | |
| C2 | C1 | O4 | 115.906 | C2 | C1 | H5 | 117.851 | |
| C2 | C3 | H8 | 118.846 | C2 | C3 | H9 | 117.018 | |
| C3 | C1 | O4 | 119.014 | C3 | C1 | H5 | 117.919 | |
| C3 | C2 | H6 | 118.866 | C3 | C2 | H7 | 117.173 | |
| O4 | C1 | H5 | 114.808 | H6 | C2 | H7 | 115.018 | |
| H8 | C3 | H9 | 114.897 |