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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 | -228.442554 |
| Energy at 298.15K | -228.447473 |
| HF Energy | -227.784109 |
| Nuclear repulsion energy | 121.465634 |
| 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' | 3207 | 3062 | ||||
| 2 | A' | 3086 | 2947 | ||||
| 3 | A' | 3082 | 2943 | ||||
| 4 | A' | 1778 | 1698 | ||||
| 5 | A' | 1538 | 1469 | ||||
| 6 | A' | 1495 | 1427 | ||||
| 7 | A' | 1409 | 1346 | ||||
| 8 | A' | 1247 | 1191 | ||||
| 9 | A' | 1202 | 1148 | ||||
| 10 | A' | 952 | 909 | ||||
| 11 | A' | 769 | 734 | ||||
| 12 | A' | 311 | 297 | ||||
| 13 | A" | 3174 | 3030 | ||||
| 14 | A" | 1530 | 1461 | ||||
| 15 | A" | 1193 | 1139 | ||||
| 16 | A" | 1025 | 978 | ||||
| 17 | A" | 348 | 332 | ||||
| 18 | A" | 157 | 150 |
| A | B | C |
|---|---|---|
| 1.53852 | 0.15507 | 0.14481 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.361 | 0.398 | 0.000 |
| O2 | 0.000 | 0.892 | 0.000 |
| C3 | -0.935 | -0.084 | 0.000 |
| O4 | -0.712 | -1.283 | 0.000 |
| H5 | 1.988 | 1.292 | 0.000 |
| H6 | 1.544 | -0.209 | 0.893 |
| H7 | 1.544 | -0.209 | -0.893 |
| H8 | -1.936 | 0.377 | 0.000 |
| C1 | O2 | C3 | O4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4479 | 2.3455 | 2.6688 | 1.0918 | 1.0949 | 1.0949 | 3.2971 | O2 | 1.4479 | 1.3516 | 2.2889 | 2.0273 | 2.0958 | 2.0958 | 2.0036 | C3 | 2.3455 | 1.3516 | 1.2196 | 3.2299 | 2.6374 | 2.6374 | 1.1025 | O4 | 2.6688 | 2.2889 | 1.2196 | 3.7307 | 2.6535 | 2.6535 | 2.0625 | H5 | 1.0918 | 2.0273 | 3.2299 | 3.7307 | 1.8016 | 1.8016 | 4.0290 | H6 | 1.0949 | 2.0958 | 2.6374 | 2.6535 | 1.8016 | 1.7863 | 3.6401 | H7 | 1.0949 | 2.0958 | 2.6374 | 2.6535 | 1.8016 | 1.7863 | 3.6401 | H8 | 3.2971 | 2.0036 | 1.1025 | 2.0625 | 4.0290 | 3.6401 | 3.6401 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O2 | C3 | 113.785 | O2 | C1 | H5 | 105.064 | |
| O2 | C1 | H6 | 110.249 | O2 | C1 | H7 | 110.249 | |
| O2 | C3 | O4 | 125.730 | O2 | C3 | H8 | 109.041 | |
| O4 | C3 | H8 | 125.229 | H5 | C1 | H6 | 110.949 | |
| H5 | C1 | H7 | 110.949 | H6 | C1 | H7 | 109.325 |
Electronic state