| |
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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.588299 |
| Energy at 298.15K | -192.595274 |
| HF Energy | -191.923889 |
| Nuclear repulsion energy | 123.436523 |
| 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 | 3809 | 3728 | ||||
| 2 | A | 3256 | 3187 | ||||
| 3 | A | 3240 | 3171 | ||||
| 4 | A | 3156 | 3089 | ||||
| 5 | A | 3143 | 3077 | ||||
| 6 | A | 3121 | 3054 | ||||
| 7 | A | 1513 | 1481 | ||||
| 8 | A | 1438 | 1407 | ||||
| 9 | A | 1418 | 1388 | ||||
| 10 | A | 1322 | 1294 | ||||
| 11 | A | 1237 | 1211 | ||||
| 12 | A | 1189 | 1164 | ||||
| 13 | A | 1186 | 1161 | ||||
| 14 | A | 1122 | 1099 | ||||
| 15 | A | 1060 | 1037 | ||||
| 16 | A | 1046 | 1024 | ||||
| 17 | A | 992 | 971 | ||||
| 18 | A | 938 | 918 | ||||
| 19 | A | 832 | 815 | ||||
| 20 | A | 813 | 796 | ||||
| 21 | A | 753 | 737 | ||||
| 22 | A | 405 | 396 | ||||
| 23 | A | 401 | 392 | ||||
| 24 | A | 336 | 329 |
| A | B | C |
|---|---|---|
| 0.54780 | 0.22840 | 0.19675 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.243 | -0.014 | 0.488 |
| C2 | 0.913 | -0.750 | -0.136 |
| C3 | 0.889 | 0.781 | -0.140 |
| O4 | -1.465 | -0.113 | -0.201 |
| H5 | -0.314 | -0.012 | 1.587 |
| H6 | 1.627 | -1.263 | 0.518 |
| H7 | 0.697 | -1.248 | -1.089 |
| H8 | 1.585 | 1.317 | 0.516 |
| H9 | 0.670 | 1.266 | -1.099 |
| H10 | -1.900 | 0.746 | -0.098 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5061 | 1.5186 | 1.4059 | 1.1019 | 2.2496 | 2.2118 | 2.2616 | 2.2335 | 1.9143 | C2 | 1.5061 | 1.5310 | 2.4629 | 2.2407 | 1.0962 | 1.0961 | 2.2697 | 2.2475 | 3.1864 | C3 | 1.5186 | 1.5310 | 2.5187 | 2.2492 | 2.2708 | 2.2478 | 1.0969 | 1.0968 | 2.7893 | O4 | 1.4059 | 2.4629 | 2.5187 | 2.1285 | 3.3767 | 2.5985 | 3.4444 | 2.6960 | 0.9684 | H5 | 1.1019 | 2.2407 | 2.2492 | 2.1285 | 2.5450 | 3.1160 | 2.5539 | 3.1333 | 2.4347 | H6 | 2.2496 | 1.0962 | 2.2708 | 3.3767 | 2.5450 | 1.8566 | 2.5810 | 3.1511 | 4.1058 | H7 | 2.2118 | 1.0961 | 2.2478 | 2.5985 | 3.1160 | 1.8566 | 3.1535 | 2.5144 | 3.4210 | H8 | 2.2616 | 2.2697 | 1.0969 | 3.4444 | 2.5539 | 2.5810 | 3.1535 | 1.8569 | 3.5845 | H9 | 2.2335 | 2.2475 | 1.0968 | 2.6960 | 3.1333 | 3.1511 | 2.5144 | 1.8569 | 2.8067 | H10 | 1.9143 | 3.1864 | 2.7893 | 0.9684 | 2.4347 | 4.1058 | 3.4210 | 3.5845 | 2.8067 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.995 | C1 | C2 | H6 | 118.802 | |
| C1 | C2 | H7 | 115.512 | C1 | C3 | C2 | 59.189 | |
| C1 | C3 | H8 | 118.812 | C1 | C3 | H9 | 116.367 | |
| C1 | O4 | H10 | 105.988 | C2 | C1 | C3 | 60.817 | |
| C2 | C1 | O4 | 115.465 | C2 | C1 | H5 | 117.614 | |
| C2 | C3 | H8 | 118.532 | C2 | C3 | H9 | 116.607 | |
| C3 | C1 | O4 | 118.858 | C3 | C1 | H5 | 117.374 | |
| C3 | C2 | H6 | 118.678 | C3 | C2 | H7 | 116.679 | |
| O4 | C1 | H5 | 115.619 | H6 | C2 | H7 | 115.744 | |
| H8 | C3 | H9 | 115.653 |