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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 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -151.634007 |
| Energy at 298.15K | -151.638879 |
| HF Energy | -151.502336 |
| Nuclear repulsion energy | 73.092253 |
| 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 | 3897 | 3464 | 24.90 | |||
| 2 | A | 3556 | 3161 | 1.45 | |||
| 3 | A | 3522 | 3130 | 2.76 | |||
| 4 | A | 3435 | 3054 | 11.97 | |||
| 5 | A | 3359 | 2986 | 2.40 | |||
| 6 | A | 1733 | 1540 | 1.14 | |||
| 7 | A | 1719 | 1528 | 1.79 | |||
| 8 | A | 1656 | 1472 | 11.74 | |||
| 9 | A | 1595 | 1418 | 5.74 | |||
| 10 | A | 1482 | 1318 | 74.06 | |||
| 11 | A | 1306 | 1161 | 8.58 | |||
| 12 | A | 1175 | 1044 | 7.08 | |||
| 13 | A | 1152 | 1024 | 7.63 | |||
| 14 | A | 1011 | 899 | 2.84 | |||
| 15 | A | 737 | 655 | 4.49 | |||
| 16 | A | 417 | 371 | 28.23 | |||
| 17 | A | 402 | 357 | 49.53 | |||
| 18 | A | 138 | 123 | 1.26 |
| A | B | C |
|---|---|---|
| 1.45725 | 0.29955 | 0.26308 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.103 | 0.520 | -0.127 |
| C2 | 1.262 | -0.168 | 0.015 |
| O3 | -1.199 | -0.360 | 0.028 |
| H4 | -0.207 | 1.528 | 0.322 |
| H5 | 1.274 | -1.116 | -0.548 |
| H6 | 2.058 | 0.486 | -0.383 |
| H7 | 1.506 | -0.396 | 1.070 |
| H8 | -1.996 | 0.266 | -0.008 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5355 | 1.4141 | 1.1080 | 2.1800 | 2.1764 | 2.2055 | 1.9137 | C2 | 1.5355 | 2.4683 | 2.2641 | 1.1034 | 1.1035 | 1.1071 | 3.2871 | O3 | 1.4141 | 2.4683 | 2.1532 | 2.6487 | 3.3894 | 2.8991 | 1.0146 | H4 | 1.1080 | 2.2641 | 2.1532 | 3.1530 | 2.5905 | 2.6821 | 2.2146 | H5 | 2.1800 | 1.1034 | 2.6487 | 3.1530 | 1.7912 | 1.7868 | 3.5909 | H6 | 2.1764 | 1.1035 | 3.3894 | 2.5905 | 1.7912 | 1.7865 | 4.0772 | H7 | 2.2055 | 1.1071 | 2.8991 | 2.6821 | 1.7868 | 1.7865 | 3.7238 | H8 | 1.9137 | 3.2871 | 1.0146 | 2.2146 | 3.5909 | 4.0772 | 3.7238 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.327 | C1 | C2 | H6 | 110.037 | |
| C1 | C2 | H7 | 112.131 | C1 | O3 | H8 | 102.752 | |
| C2 | C1 | O3 | 113.551 | C2 | C1 | H4 | 116.919 | |
| O3 | C1 | H4 | 116.716 | H5 | C2 | H6 | 108.520 | |
| H5 | C2 | H7 | 107.873 | H6 | C2 | H7 | 107.840 |