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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.359718 |
| Energy at 298.15K | -153.363826 |
| Nuclear repulsion energy | 69.759694 |
| 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' | 3712 | 3544 | ||||
| 2 | A' | 3280 | 3132 | ||||
| 3 | A' | 3224 | 3078 | ||||
| 4 | A' | 3177 | 3033 | ||||
| 5 | A' | 1719 | 1641 | ||||
| 6 | A' | 1478 | 1411 | ||||
| 7 | A' | 1382 | 1319 | ||||
| 8 | A' | 1347 | 1286 | ||||
| 9 | A' | 1136 | 1084 | ||||
| 10 | A' | 967 | 924 | ||||
| 11 | A' | 488 | 466 | ||||
| 12 | A" | 979 | 935 | ||||
| 13 | A" | 784 | 749 | ||||
| 14 | A" | 705 | 673 | ||||
| 15 | A" | 463 | 442 |
| A | B | C |
|---|---|---|
| 1.99091 | 0.34651 | 0.29515 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.222 | -0.109 | 0.000 |
| C2 | 0.000 | 0.447 | 0.000 |
| O3 | -1.204 | -0.214 | 0.000 |
| H4 | 1.374 | -1.188 | 0.000 |
| H5 | 2.106 | 0.521 | 0.000 |
| H6 | -0.161 | 1.523 | 0.000 |
| H7 | -1.020 | -1.172 | 0.000 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.3424 | 2.4282 | 1.0900 | 1.0854 | 2.1393 | 2.4814 | C2 | 1.3424 | 1.3732 | 2.1354 | 2.1072 | 1.0887 | 1.9133 | O3 | 2.4282 | 1.3732 | 2.7556 | 3.3904 | 2.0264 | 0.9756 | H4 | 1.0900 | 2.1354 | 2.7556 | 1.8596 | 3.1157 | 2.3938 | H5 | 1.0854 | 2.1072 | 3.3904 | 1.8596 | 2.4783 | 3.5551 | H6 | 2.1393 | 1.0887 | 2.0264 | 3.1157 | 2.4783 | 2.8292 | H7 | 2.4814 | 1.9133 | 0.9756 | 2.3938 | 3.5551 | 2.8292 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 126.800 | C1 | C2 | H6 | 122.937 | |
| C2 | C1 | H4 | 122.444 | C2 | C1 | H5 | 120.069 | |
| C2 | O3 | H7 | 107.893 | O3 | C2 | H6 | 110.264 | |
| H4 | C1 | H5 | 117.487 |