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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 | -153.909187 |
| Energy at 298.15K | |
| HF Energy | -153.468738 |
| Nuclear repulsion energy | 74.128625 |
| 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' | 3238 | 3025 | 18.61 | |||
| 2 | A' | 3140 | 2934 | 10.85 | |||
| 3 | A' | 3071 | 2870 | 20.17 | |||
| 4 | A' | 1561 | 1459 | 4.34 | |||
| 5 | A' | 1486 | 1388 | 20.42 | |||
| 6 | A' | 1465 | 1369 | 6.73 | |||
| 7 | A' | 1419 | 1326 | 5.94 | |||
| 8 | A' | 1145 | 1070 | 7.79 | |||
| 9 | A' | 1106 | 1034 | 13.30 | |||
| 10 | A' | 926 | 865 | 0.20 | |||
| 11 | A' | 436 | 407 | 6.01 | |||
| 12 | A" | 3250 | 3037 | 18.34 | |||
| 13 | A" | 3119 | 2914 | 8.62 | |||
| 14 | A" | 1551 | 1450 | 2.73 | |||
| 15 | A" | 1304 | 1218 | 0.56 | |||
| 16 | A" | 885 | 827 | 0.02 | |||
| 17 | A" | 269 | 251 | 4.16 | |||
| 18 | A" | 399i | 373i | 33.82 |
| A | B | C |
|---|---|---|
| 1.30225 | 0.32114 | 0.28457 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.053 | -0.567 | 0.000 |
| C2 | 0.000 | 0.525 | 0.000 |
| O3 | -1.307 | 0.052 | 0.000 |
| H4 | 2.054 | -0.139 | 0.000 |
| H5 | 0.945 | -1.194 | 0.881 |
| H6 | 0.945 | -1.194 | -0.881 |
| H7 | 0.096 | 1.182 | 0.872 |
| H8 | 0.096 | 1.182 | -0.872 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5170 | 2.4400 | 1.0885 | 1.0869 | 1.0869 | 2.1763 | 2.1763 | C2 | 1.5170 | 1.3896 | 2.1586 | 2.1499 | 2.1499 | 1.0964 | 1.0964 | O3 | 2.4400 | 1.3896 | 3.3663 | 2.7202 | 2.7202 | 2.0013 | 2.0013 | H4 | 1.0885 | 2.1586 | 3.3663 | 1.7662 | 1.7662 | 2.5178 | 2.5178 | H5 | 1.0869 | 2.1499 | 2.7202 | 1.7662 | 1.7629 | 2.5228 | 3.0724 | H6 | 1.0869 | 2.1499 | 2.7202 | 1.7662 | 1.7629 | 3.0724 | 2.5228 | H7 | 2.1763 | 1.0964 | 2.0013 | 2.5178 | 2.5228 | 3.0724 | 1.7443 | H8 | 2.1763 | 1.0964 | 2.0013 | 2.5178 | 3.0724 | 2.5228 | 1.7443 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.103 | C1 | C2 | H7 | 111.756 | |
| C1 | C2 | H8 | 111.756 | C2 | C1 | H4 | 110.814 | |
| C2 | C1 | H5 | 110.217 | C2 | C1 | H6 | 110.217 | |
| O3 | C2 | H7 | 106.635 | O3 | C2 | H8 | 106.635 | |
| H4 | C1 | H5 | 108.569 | H4 | C1 | H6 | 108.569 | |
| H5 | C1 | H6 | 108.390 | H7 | C2 | H8 | 105.398 |