| |
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 | -154.529814 |
| Energy at 298.15K | -154.536566 |
| Nuclear repulsion energy | 84.359406 |
| 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 | 3270 | 3001 | 33.85 | |||
| 2 | A1 | 3125 | 2868 | 52.62 | |||
| 3 | A1 | 1609 | 1477 | 0.07 | |||
| 4 | A1 | 1580 | 1450 | 0.11 | |||
| 5 | A1 | 1338 | 1227 | 8.16 | |||
| 6 | A1 | 1010 | 927 | 34.91 | |||
| 7 | A1 | 433 | 397 | 2.80 | |||
| 8 | A2 | 3179 | 2917 | 0.00 | |||
| 9 | A2 | 1574 | 1445 | 0.00 | |||
| 10 | A2 | 1222 | 1121 | 0.00 | |||
| 11 | A2 | 212 | 194 | 0.00 | |||
| 12 | B1 | 3177 | 2915 | 144.77 | |||
| 13 | B1 | 1585 | 1455 | 7.59 | |||
| 14 | B1 | 1260 | 1156 | 10.15 | |||
| 15 | B1 | 263 | 242 | 7.30 | |||
| 16 | B2 | 3268 | 2999 | 35.93 | |||
| 17 | B2 | 3113 | 2856 | 50.51 | |||
| 18 | B2 | 1592 | 1461 | 10.39 | |||
| 19 | B2 | 1542 | 1415 | 14.93 | |||
| 20 | B2 | 1286 | 1180 | 130.10 | |||
| 21 | B2 | 1184 | 1086 | 20.09 |
| A | B | C |
|---|---|---|
| 1.32057 | 0.33851 | 0.29967 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.589 |
| C2 | 0.000 | 1.164 | -0.196 |
| C3 | 0.000 | -1.164 | -0.196 |
| H4 | 0.000 | 2.010 | 0.481 |
| H5 | 0.000 | -2.010 | 0.481 |
| H6 | 0.885 | 1.218 | -0.832 |
| H7 | -0.885 | 1.218 | -0.832 |
| H8 | -0.885 | -1.218 | -0.832 |
| H9 | 0.885 | -1.218 | -0.832 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.4039 | 1.4039 | 2.0125 | 2.0125 | 2.0704 | 2.0704 | 2.0704 | 2.0704 | C2 | 1.4039 | 2.3282 | 1.0830 | 3.2450 | 1.0913 | 1.0913 | 2.6196 | 2.6196 | C3 | 1.4039 | 2.3282 | 3.2450 | 1.0830 | 2.6196 | 2.6196 | 1.0913 | 1.0913 | H4 | 2.0125 | 1.0830 | 3.2450 | 4.0191 | 1.7704 | 1.7704 | 3.5951 | 3.5951 | H5 | 2.0125 | 3.2450 | 1.0830 | 4.0191 | 3.5951 | 3.5951 | 1.7704 | 1.7704 | H6 | 2.0704 | 1.0913 | 2.6196 | 1.7704 | 3.5951 | 1.7696 | 3.0109 | 2.4360 | H7 | 2.0704 | 1.0913 | 2.6196 | 1.7704 | 3.5951 | 1.7696 | 2.4360 | 3.0109 | H8 | 2.0704 | 2.6196 | 1.0913 | 3.5951 | 1.7704 | 3.0109 | 2.4360 | 1.7696 | H9 | 2.0704 | 2.6196 | 1.0913 | 3.5951 | 1.7704 | 2.4360 | 3.0109 | 1.7696 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.334 | O1 | C2 | H6 | 111.529 | |
| O1 | C2 | H7 | 111.529 | O1 | C3 | H5 | 107.334 | |
| O1 | C3 | H8 | 111.529 | O1 | C3 | H9 | 111.529 | |
| C2 | O1 | C3 | 112.028 | H4 | C2 | H6 | 109.026 | |
| H4 | C2 | H7 | 109.026 | H5 | C3 | H8 | 109.026 | |
| H5 | C3 | H9 | 109.026 | H6 | C2 | H7 | 108.342 | |
| H8 | C3 | H9 | 108.342 |