| |
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 | -153.385347 |
| Energy at 298.15K | |
| HF Energy | -152.876245 |
| Nuclear repulsion energy | 74.801144 |
| 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 | 3168 | 3040 | ||||
| 2 | A1 | 1577 | 1513 | ||||
| 3 | A1 | 1307 | 1254 | ||||
| 4 | A1 | 1180 | 1133 | ||||
| 5 | A1 | 894 | 858 | ||||
| 6 | A2 | 3251 | 3120 | ||||
| 7 | A2 | 1198 | 1150 | ||||
| 8 | A2 | 1058 | 1015 | ||||
| 9 | B1 | 3264 | 3132 | ||||
| 10 | B1 | 1174 | 1127 | ||||
| 11 | B1 | 830 | 797 | ||||
| 12 | B2 | 3160 | 3032 | ||||
| 13 | B2 | 1542 | 1480 | ||||
| 14 | B2 | 1173 | 1125 | ||||
| 15 | B2 | 841 | 807 |
| A | B | C |
|---|---|---|
| 0.84028 | 0.73537 | 0.46607 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.864 |
| C2 | 0.000 | 0.736 | -0.378 |
| C3 | 0.000 | -0.736 | -0.378 |
| H4 | 0.919 | 1.271 | -0.592 |
| H5 | -0.919 | 1.271 | -0.592 |
| H6 | -0.919 | -1.271 | -0.592 |
| H7 | 0.919 | -1.271 | -0.592 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4436 | 1.4436 | 2.1405 | 2.1405 | 2.1405 | 2.1405 | C2 | 1.4436 | 1.4720 | 1.0853 | 1.0853 | 2.2182 | 2.2182 | C3 | 1.4436 | 1.4720 | 2.2182 | 2.2182 | 1.0853 | 1.0853 | H4 | 2.1405 | 1.0853 | 2.2182 | 1.8389 | 3.1378 | 2.5425 | H5 | 2.1405 | 1.0853 | 2.2182 | 1.8389 | 2.5425 | 3.1378 | H6 | 2.1405 | 2.2182 | 1.0853 | 3.1378 | 2.5425 | 1.8389 | H7 | 2.1405 | 2.2182 | 1.0853 | 2.5425 | 3.1378 | 1.8389 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.347 | O1 | C2 | H4 | 114.914 | |
| O1 | C2 | H5 | 114.914 | O1 | C3 | C2 | 59.347 | |
| O1 | C3 | H6 | 114.914 | O1 | C3 | H7 | 114.914 | |
| C2 | O1 | C3 | 61.306 | C2 | C3 | H6 | 119.552 | |
| C2 | C3 | H7 | 119.552 | C3 | C2 | H4 | 119.552 | |
| C3 | C2 | H5 | 119.552 | H4 | C2 | H5 | 115.821 | |
| H6 | C3 | H7 | 115.821 |