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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 | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -154.060342 |
| Energy at 298.15K | |
| HF Energy | -153.519407 |
| Nuclear repulsion energy | 74.294585 |
| 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' | 3174 | 3014 | 15.49 | |||
| 2 | A' | 3084 | 2928 | 10.67 | |||
| 3 | A' | 3012 | 2860 | 17.83 | |||
| 4 | A' | 1515 | 1439 | 5.32 | |||
| 5 | A' | 1433 | 1361 | 26.65 | |||
| 6 | A' | 1413 | 1341 | 9.43 | |||
| 7 | A' | 1379 | 1309 | 3.05 | |||
| 8 | A' | 1119 | 1062 | 10.50 | |||
| 9 | A' | 1090 | 1035 | 11.44 | |||
| 10 | A' | 907 | 862 | 0.05 | |||
| 11 | A' | 430 | 409 | 5.54 | |||
| 12 | A" | 3185 | 3024 | 14.96 | |||
| 13 | A" | 3048 | 2894 | 4.83 | |||
| 14 | A" | 1504 | 1428 | 4.55 | |||
| 15 | A" | 1274 | 1209 | 0.32 | |||
| 16 | A" | 862 | 818 | 0.01 | |||
| 17 | A" | 247 | 235 | 3.25 | |||
| 18 | A" | 428i | 406i | 29.34 |
| A | B | C |
|---|---|---|
| 1.31734 | 0.32144 | 0.28541 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.047 | -0.579 | 0.000 |
| C2 | 0.000 | 0.518 | 0.000 |
| O3 | -1.303 | 0.070 | 0.000 |
| H4 | 2.050 | -0.153 | 0.000 |
| H5 | 0.938 | -1.205 | 0.882 |
| H6 | 0.938 | -1.205 | -0.882 |
| H7 | 0.106 | 1.181 | 0.869 |
| H8 | 0.106 | 1.181 | -0.869 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5167 | 2.4383 | 1.0892 | 1.0875 | 1.0875 | 2.1764 | 2.1764 | C2 | 1.5167 | 1.3778 | 2.1575 | 2.1518 | 2.1518 | 1.0976 | 1.0976 | O3 | 2.4383 | 1.3778 | 3.3607 | 2.7257 | 2.7257 | 1.9933 | 1.9933 | H4 | 1.0892 | 2.1575 | 3.3607 | 1.7665 | 1.7665 | 2.5129 | 2.5129 | H5 | 1.0875 | 2.1518 | 2.7257 | 1.7665 | 1.7637 | 2.5275 | 3.0745 | H6 | 1.0875 | 2.1518 | 2.7257 | 1.7665 | 1.7637 | 3.0745 | 2.5275 | H7 | 2.1764 | 1.0976 | 1.9933 | 2.5129 | 2.5275 | 3.0745 | 1.7373 | H8 | 2.1764 | 1.0976 | 1.9933 | 2.5129 | 3.0745 | 2.5275 | 1.7373 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.702 | C1 | C2 | H7 | 111.706 | |
| C1 | C2 | H8 | 111.706 | C2 | C1 | H4 | 110.704 | |
| C2 | C1 | H5 | 110.350 | C2 | C1 | H6 | 110.350 | |
| O3 | C2 | H7 | 106.719 | O3 | C2 | H8 | 106.719 | |
| H4 | C1 | H5 | 108.498 | H4 | C1 | H6 | 108.498 | |
| H5 | C1 | H6 | 108.372 | H7 | C2 | H8 | 104.626 |