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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 | -192.573070 |
| Energy at 298.15K | -192.580160 |
| HF Energy | -191.921885 |
| Nuclear repulsion energy | 124.659913 |
| 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 | 3940 | 3940 | 20.72 | |||
| 2 | A | 3351 | 3351 | 13.10 | |||
| 3 | A | 3337 | 3337 | 3.12 | |||
| 4 | A | 3255 | 3255 | 5.18 | |||
| 5 | A | 3244 | 3244 | 12.40 | |||
| 6 | A | 3225 | 3225 | 34.44 | |||
| 7 | A | 1587 | 1587 | 13.36 | |||
| 8 | A | 1523 | 1523 | 0.88 | |||
| 9 | A | 1481 | 1481 | 11.02 | |||
| 10 | A | 1348 | 1348 | 89.34 | |||
| 11 | A | 1285 | 1285 | 42.94 | |||
| 12 | A | 1245 | 1245 | 0.53 | |||
| 13 | A | 1237 | 1237 | 4.71 | |||
| 14 | A | 1184 | 1184 | 0.93 | |||
| 15 | A | 1126 | 1126 | 5.56 | |||
| 16 | A | 1117 | 1117 | 12.81 | |||
| 17 | A | 1035 | 1035 | 9.43 | |||
| 18 | A | 980 | 980 | 25.50 | |||
| 19 | A | 873 | 873 | 9.59 | |||
| 20 | A | 854 | 854 | 6.15 | |||
| 21 | A | 791 | 791 | 2.77 | |||
| 22 | A | 423 | 423 | 23.95 | |||
| 23 | A | 416 | 416 | 8.11 | |||
| 24 | A | 337 | 337 | 114.10 |
| A | B | C |
|---|---|---|
| 0.56217 | 0.23169 | 0.19984 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.236 | -0.016 | 0.483 |
| C2 | 0.909 | -0.738 | -0.137 |
| C3 | 0.881 | 0.772 | -0.137 |
| O4 | -1.457 | -0.113 | -0.197 |
| H5 | -0.308 | -0.022 | 1.564 |
| H6 | 1.612 | -1.245 | 0.505 |
| H7 | 0.704 | -1.232 | -1.073 |
| H8 | 1.562 | 1.304 | 0.509 |
| H9 | 0.666 | 1.257 | -1.076 |
| H10 | -1.905 | 0.732 | -0.104 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4895 | 1.5007 | 1.4012 | 1.0831 | 2.2189 | 2.1871 | 2.2305 | 2.2056 | 1.9206 | C2 | 1.4895 | 1.5110 | 2.4483 | 2.2113 | 1.0782 | 1.0778 | 2.2396 | 2.2183 | 3.1750 | C3 | 1.5007 | 1.5110 | 2.5000 | 2.2219 | 2.2394 | 2.2191 | 1.0787 | 1.0785 | 2.7855 | O4 | 1.4012 | 2.4483 | 2.5000 | 2.1046 | 3.3453 | 2.5861 | 3.4084 | 2.6747 | 0.9601 | H5 | 1.0831 | 2.2113 | 2.2219 | 2.1046 | 2.5102 | 3.0728 | 2.5239 | 3.0912 | 2.4289 | H6 | 2.2189 | 1.0782 | 2.2394 | 3.3453 | 2.5102 | 1.8211 | 2.5496 | 3.1067 | 4.0794 | H7 | 2.1871 | 1.0778 | 2.2191 | 2.5861 | 3.0728 | 1.8211 | 3.1097 | 2.4885 | 3.4054 | H8 | 2.2305 | 2.2396 | 1.0787 | 3.4084 | 2.5239 | 2.5496 | 3.1097 | 1.8210 | 3.5662 | H9 | 2.2056 | 2.2183 | 1.0785 | 2.6747 | 3.0912 | 3.1067 | 2.4885 | 1.8210 | 2.7979 | H10 | 1.9206 | 3.1750 | 2.7855 | 0.9601 | 2.4289 | 4.0794 | 3.4054 | 3.5662 | 2.7979 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.012 | C1 | C2 | H6 | 118.700 | |
| C1 | C2 | H7 | 115.916 | C1 | C3 | C2 | 59.281 | |
| C1 | C3 | H8 | 118.795 | C1 | C3 | H9 | 116.607 | |
| C1 | O4 | H10 | 107.379 | C2 | C1 | C3 | 60.707 | |
| C2 | C1 | O4 | 115.735 | C2 | C1 | H5 | 117.667 | |
| C2 | C3 | H8 | 118.773 | C2 | C3 | H9 | 116.895 | |
| C3 | C1 | O4 | 118.932 | C3 | C1 | H5 | 117.710 | |
| C3 | C2 | H6 | 118.793 | C3 | C2 | H7 | 117.016 | |
| O4 | C1 | H5 | 115.208 | H6 | C2 | H7 | 115.282 | |
| H8 | C3 | H9 | 115.167 |