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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -153.375599 |
| Energy at 298.15K | |
| HF Energy | -152.877552 |
| Nuclear repulsion energy | 75.309543 |
| 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 | 3218 | 2998 | 10.51 | |||
| 2 | A1 | 1604 | 1495 | 3.94 | |||
| 3 | A1 | 1338 | 1247 | 11.29 | |||
| 4 | A1 | 1213 | 1130 | 0.50 | |||
| 5 | A1 | 931 | 867 | 73.80 | |||
| 6 | A2 | 3303 | 3077 | 0.00 | |||
| 7 | A2 | 1215 | 1132 | 0.00 | |||
| 8 | A2 | 1081 | 1007 | 0.00 | |||
| 9 | B1 | 3316 | 3089 | 39.11 | |||
| 10 | B1 | 1204 | 1121 | 5.36 | |||
| 11 | B1 | 845 | 787 | 0.11 | |||
| 12 | B2 | 3210 | 2991 | 28.75 | |||
| 13 | B2 | 1564 | 1457 | 0.33 | |||
| 14 | B2 | 1198 | 1116 | 0.98 | |||
| 15 | B2 | 899 | 838 | 7.13 |
| A | B | C |
|---|---|---|
| 0.85760 | 0.74055 | 0.47277 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.854 |
| C2 | 0.000 | 0.734 | -0.373 |
| C3 | 0.000 | -0.734 | -0.373 |
| H4 | 0.916 | 1.266 | -0.588 |
| H5 | -0.916 | 1.266 | -0.588 |
| H6 | -0.916 | -1.266 | -0.588 |
| H7 | 0.916 | -1.266 | -0.588 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4297 | 1.4297 | 2.1262 | 2.1262 | 2.1262 | 2.1262 | C2 | 1.4297 | 1.4674 | 1.0809 | 1.0809 | 2.2100 | 2.2100 | C3 | 1.4297 | 1.4674 | 2.2100 | 2.2100 | 1.0809 | 1.0809 | H4 | 2.1262 | 1.0809 | 2.2100 | 1.8318 | 3.1253 | 2.5322 | H5 | 2.1262 | 1.0809 | 2.2100 | 1.8318 | 2.5322 | 3.1253 | H6 | 2.1262 | 2.2100 | 1.0809 | 3.1253 | 2.5322 | 1.8318 | H7 | 2.1262 | 2.2100 | 1.0809 | 2.5322 | 3.1253 | 1.8318 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 59.124 | O1 | C2 | H4 | 115.041 | |
| O1 | C2 | H5 | 115.041 | O1 | C3 | C2 | 59.124 | |
| O1 | C3 | H6 | 115.041 | O1 | C3 | H7 | 115.041 | |
| C2 | O1 | C3 | 61.753 | C2 | C3 | H6 | 119.508 | |
| C2 | C3 | H7 | 119.508 | C3 | C2 | H4 | 119.508 | |
| C3 | C2 | H5 | 119.508 | H4 | C2 | H5 | 115.842 | |
| H6 | C3 | H7 | 115.842 |