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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 | -192.517343 |
| Energy at 298.15K | -192.524415 |
| HF Energy | -191.906216 |
| Nuclear repulsion energy | 124.384910 |
| 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 | 3802 | 3568 | 21.68 | |||
| 2 | A | 3305 | 3101 | 11.18 | |||
| 3 | A | 3290 | 3087 | 3.09 | |||
| 4 | A | 3215 | 3017 | 4.92 | |||
| 5 | A | 3205 | 3007 | 10.88 | |||
| 6 | A | 3187 | 2990 | 32.66 | |||
| 7 | A | 1576 | 1479 | 14.08 | |||
| 8 | A | 1512 | 1419 | 2.19 | |||
| 9 | A | 1475 | 1384 | 6.48 | |||
| 10 | A | 1354 | 1270 | 99.06 | |||
| 11 | A | 1284 | 1204 | 37.42 | |||
| 12 | A | 1238 | 1162 | 1.06 | |||
| 13 | A | 1234 | 1157 | 5.69 | |||
| 14 | A | 1175 | 1102 | 0.94 | |||
| 15 | A | 1117 | 1048 | 7.28 | |||
| 16 | A | 1109 | 1041 | 15.86 | |||
| 17 | A | 1031 | 967 | 8.57 | |||
| 18 | A | 979 | 918 | 25.49 | |||
| 19 | A | 873 | 819 | 9.43 | |||
| 20 | A | 854 | 801 | 6.47 | |||
| 21 | A | 791 | 742 | 3.28 | |||
| 22 | A | 423 | 397 | 23.27 | |||
| 23 | A | 416 | 391 | 10.46 | |||
| 24 | A | 339 | 318 | 118.87 |
| A | B | C |
|---|---|---|
| 0.55923 | 0.23116 | 0.19940 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.235 | -0.016 | 0.485 |
| C2 | 0.910 | -0.739 | -0.138 |
| C3 | 0.881 | 0.773 | -0.137 |
| O4 | -1.458 | -0.114 | -0.198 |
| H5 | -0.313 | -0.024 | 1.571 |
| H6 | 1.617 | -1.250 | 0.506 |
| H7 | 0.701 | -1.237 | -1.078 |
| H8 | 1.567 | 1.310 | 0.510 |
| H9 | 0.664 | 1.262 | -1.081 |
| H10 | -1.910 | 0.738 | -0.104 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4901 | 1.5014 | 1.4036 | 1.0893 | 2.2256 | 2.1925 | 2.2375 | 2.2118 | 1.9291 | C2 | 1.4901 | 1.5123 | 2.4492 | 2.2198 | 1.0847 | 1.0842 | 2.2473 | 2.2254 | 3.1834 | C3 | 1.5014 | 1.5123 | 2.5016 | 2.2311 | 2.2471 | 2.2265 | 1.0853 | 1.0849 | 2.7913 | O4 | 1.4036 | 2.4492 | 2.5016 | 2.1088 | 3.3527 | 2.5871 | 3.4170 | 2.6781 | 0.9690 | H5 | 1.0893 | 2.2198 | 2.2311 | 2.1088 | 2.5227 | 3.0849 | 2.5376 | 3.1049 | 2.4366 | H6 | 2.2256 | 1.0847 | 2.2471 | 3.3527 | 2.5227 | 1.8303 | 2.5607 | 3.1205 | 4.0946 | H7 | 2.1925 | 1.0842 | 2.2265 | 2.5871 | 3.0849 | 1.8303 | 3.1239 | 2.4986 | 3.4151 | H8 | 2.2375 | 2.2473 | 1.0853 | 3.4170 | 2.5376 | 2.5607 | 3.1239 | 1.8303 | 3.5769 | H9 | 2.2118 | 2.2254 | 1.0849 | 2.6781 | 3.1049 | 3.1205 | 2.4986 | 1.8303 | 2.8024 | H10 | 1.9291 | 3.1834 | 2.7913 | 0.9690 | 2.4366 | 4.0946 | 3.4151 | 3.5769 | 2.8024 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.003 | C1 | C2 | H6 | 118.784 | |
| C1 | C2 | H7 | 115.896 | C1 | C3 | C2 | 59.263 | |
| C1 | C3 | H8 | 118.887 | C1 | C3 | H9 | 116.635 | |
| C1 | O4 | H10 | 107.376 | C2 | C1 | C3 | 60.733 | |
| C2 | C1 | O4 | 115.614 | C2 | C1 | H5 | 117.930 | |
| C2 | C3 | H8 | 118.876 | C2 | C3 | H9 | 116.967 | |
| C3 | C1 | O4 | 118.855 | C3 | C1 | H5 | 118.025 | |
| C3 | C2 | H6 | 118.903 | C3 | C2 | H7 | 117.119 | |
| O4 | C1 | H5 | 114.962 | H6 | C2 | H7 | 115.114 | |
| H8 | C3 | H9 | 114.995 |