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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 | -153.888190 |
| Energy at 298.15K | |
| HF Energy | -153.460452 |
| Nuclear repulsion energy | 73.848689 |
| 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' | 3189 | 2993 | 20.59 | |||
| 2 | A' | 3109 | 2918 | 10.87 | |||
| 3 | A' | 3047 | 2860 | 20.92 | |||
| 4 | A' | 1557 | 1462 | 5.82 | |||
| 5 | A' | 1499 | 1407 | 16.52 | |||
| 6 | A' | 1473 | 1382 | 11.09 | |||
| 7 | A' | 1426 | 1339 | 4.99 | |||
| 8 | A' | 1147 | 1077 | 6.77 | |||
| 9 | A' | 1109 | 1041 | 16.37 | |||
| 10 | A' | 927 | 871 | 0.37 | |||
| 11 | A' | 436 | 410 | 6.24 | |||
| 12 | A" | 3201 | 3004 | 20.55 | |||
| 13 | A" | 3083 | 2894 | 10.23 | |||
| 14 | A" | 1547 | 1452 | 3.40 | |||
| 15 | A" | 1303 | 1223 | 0.71 | |||
| 16 | A" | 898 | 842 | 0.00 | |||
| 17 | A" | 271 | 254 | 7.27 | |||
| 18 | A" | 200i | 187i | 24.05 |
| A | B | C |
|---|---|---|
| 1.28463 | 0.31988 | 0.28309 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.056 | -0.567 | 0.000 |
| C2 | 0.000 | 0.529 | 0.000 |
| O3 | -1.309 | 0.048 | 0.000 |
| H4 | 2.063 | -0.137 | 0.000 |
| H5 | 0.946 | -1.198 | 0.886 |
| H6 | 0.946 | -1.198 | -0.886 |
| H7 | 0.093 | 1.188 | 0.878 |
| H8 | 0.093 | 1.188 | -0.878 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5221 | 2.4438 | 1.0949 | 1.0933 | 1.0933 | 2.1857 | 2.1857 | C2 | 1.5221 | 1.3951 | 2.1678 | 2.1595 | 2.1595 | 1.1015 | 1.1015 | O3 | 2.4438 | 1.3951 | 3.3772 | 2.7248 | 2.7248 | 2.0096 | 2.0096 | H4 | 1.0949 | 2.1678 | 3.3772 | 1.7767 | 1.7767 | 2.5309 | 2.5309 | H5 | 1.0933 | 2.1595 | 2.7248 | 1.7767 | 1.7728 | 2.5334 | 3.0873 | H6 | 1.0933 | 2.1595 | 2.7248 | 1.7767 | 1.7728 | 3.0873 | 2.5334 | H7 | 2.1857 | 1.1015 | 2.0096 | 2.5309 | 2.5334 | 3.0873 | 1.7559 | H8 | 2.1857 | 1.1015 | 2.0096 | 2.5309 | 3.0873 | 2.5334 | 1.7559 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 113.728 | C1 | C2 | H7 | 111.835 | |
| C1 | C2 | H8 | 111.835 | C2 | C1 | H4 | 110.803 | |
| C2 | C1 | H5 | 110.239 | C2 | C1 | H6 | 110.239 | |
| O3 | C2 | H7 | 106.612 | O3 | C2 | H8 | 106.612 | |
| H4 | C1 | H5 | 108.575 | H4 | C1 | H6 | 108.575 | |
| H5 | C1 | H6 | 108.344 | H7 | C2 | H8 | 105.699 |