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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.999772 |
| Energy at 298.15K | -154.004813 |
| HF Energy | -153.474568 |
| Nuclear repulsion energy | 75.171407 |
| 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 | 3896 | 3680 | 60.97 | |||
| 2 | A | 3215 | 3037 | 24.84 | |||
| 3 | A | 3197 | 3020 | 18.80 | |||
| 4 | A | 3163 | 2988 | 11.55 | |||
| 5 | A | 3074 | 2903 | 18.16 | |||
| 6 | A | 1526 | 1441 | 1.91 | |||
| 7 | A | 1501 | 1418 | 8.44 | |||
| 8 | A | 1480 | 1398 | 20.84 | |||
| 9 | A | 1412 | 1334 | 0.10 | |||
| 10 | A | 1302 | 1230 | 125.71 | |||
| 11 | A | 1238 | 1170 | 33.73 | |||
| 12 | A | 1080 | 1020 | 22.87 | |||
| 13 | A | 1049 | 991 | 9.88 | |||
| 14 | A | 950 | 897 | 8.63 | |||
| 15 | A | 664 | 628 | 14.95 | |||
| 16 | A | 411 | 388 | 11.00 | |||
| 17 | A | 380 | 359 | 122.02 | |||
| 18 | A | 189 | 179 | 3.08 |
| A | B | C |
|---|---|---|
| 1.52170 | 0.31909 | 0.27936 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.095 | 0.514 | -0.113 |
| C2 | 1.221 | -0.165 | 0.013 |
| O3 | -1.158 | -0.344 | 0.023 |
| H4 | -0.229 | 1.517 | 0.283 |
| H5 | 1.274 | -1.015 | -0.668 |
| H6 | 2.030 | 0.525 | -0.229 |
| H7 | 1.393 | -0.547 | 1.027 |
| H8 | -1.964 | 0.176 | -0.003 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4860 | 1.3720 | 1.0865 | 2.1261 | 2.1279 | 2.1531 | 1.9029 | C2 | 1.4860 | 2.3855 | 2.2368 | 1.0914 | 1.0898 | 1.0967 | 3.2037 | O3 | 1.3720 | 2.3855 | 2.0950 | 2.6158 | 3.3131 | 2.7480 | 0.9598 | H4 | 1.0865 | 2.2368 | 2.0950 | 3.0944 | 2.5198 | 2.7280 | 2.2112 | H5 | 2.1261 | 1.0914 | 2.6158 | 3.0944 | 1.7709 | 1.7629 | 3.5141 | H6 | 2.1279 | 1.0898 | 3.3131 | 2.5198 | 1.7709 | 1.7694 | 4.0157 | H7 | 2.1531 | 1.0967 | 2.7480 | 2.7280 | 1.7629 | 1.7694 | 3.5848 | H8 | 1.9029 | 3.2037 | 0.9598 | 2.2112 | 3.5141 | 4.0157 | 3.5848 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.220 | C1 | C2 | H6 | 110.462 | |
| C1 | C2 | H7 | 112.080 | C1 | O3 | H8 | 108.080 | |
| C2 | C1 | O3 | 113.104 | C2 | C1 | H4 | 119.999 | |
| O3 | C1 | H4 | 116.411 | H5 | C2 | H6 | 108.562 | |
| H5 | C2 | H7 | 107.352 | H6 | C2 | H7 | 108.041 |