| |
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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -153.360118 |
| Energy at 298.15K | |
| HF Energy | -152.876606 |
| Nuclear repulsion energy | 75.066033 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3160 | 2995 | 7.92 | |||
| 2 | A1 | 1566 | 1484 | 3.66 | |||
| 3 | A1 | 1328 | 1258 | 12.49 | |||
| 4 | A1 | 1184 | 1122 | 0.49 | |||
| 5 | A1 | 928 | 879 | 57.45 | |||
| 6 | A2 | 3243 | 3074 | 0.00 | |||
| 7 | A2 | 1182 | 1120 | 0.00 | |||
| 8 | A2 | 1057 | 1002 | 0.00 | |||
| 9 | B1 | 3258 | 3089 | 50.01 | |||
| 10 | B1 | 1188 | 1126 | 5.55 | |||
| 11 | B1 | 825 | 782 | 0.00 | |||
| 12 | B2 | 3150 | 2986 | 30.70 | |||
| 13 | B2 | 1514 | 1435 | 0.34 | |||
| 14 | B2 | 1161 | 1101 | 0.65 | |||
| 15 | B2 | 901 | 854 | 6.82 |
| A | B | C |
|---|---|---|
| 0.86127 | 0.72823 | 0.47123 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.850 |
| C2 | 0.000 | 0.739 | -0.368 |
| C3 | 0.000 | -0.739 | -0.368 |
| H4 | 0.928 | 1.276 | -0.595 |
| H5 | -0.928 | 1.276 | -0.595 |
| H6 | -0.928 | -1.276 | -0.595 |
| H7 | 0.928 | -1.276 | -0.595 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4244 | 1.4244 | 2.1397 | 2.1397 | 2.1397 | 2.1397 | C2 | 1.4244 | 1.4780 | 1.0964 | 1.0964 | 2.2305 | 2.2305 | C3 | 1.4244 | 1.4780 | 2.2305 | 2.2305 | 1.0964 | 1.0964 | H4 | 2.1397 | 1.0964 | 2.2305 | 1.8567 | 3.1564 | 2.5526 | H5 | 2.1397 | 1.0964 | 2.2305 | 1.8567 | 2.5526 | 3.1564 | H6 | 2.1397 | 2.2305 | 1.0964 | 3.1564 | 2.5526 | 1.8567 | H7 | 2.1397 | 2.2305 | 1.0964 | 2.5526 | 3.1564 | 1.8567 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.745 | O1 | C2 | H4 | 115.559 | |
| O1 | C2 | H5 | 115.559 | O1 | C3 | C2 | 58.745 | |
| O1 | C3 | H6 | 115.559 | O1 | C3 | H7 | 115.559 | |
| C2 | O1 | C3 | 62.510 | C2 | C3 | H6 | 119.343 | |
| C2 | C3 | H7 | 119.343 | C3 | C2 | H4 | 119.343 | |
| C3 | C2 | H5 | 119.343 | H4 | C2 | H5 | 115.708 | |
| H6 | C3 | H7 | 115.708 |