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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 | -153.422597 |
| Energy at 298.15K | |
| HF Energy | -152.905993 |
| Nuclear repulsion energy | 75.213918 |
| 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 | 3131 | 2988 | 10.81 | |||
| 2 | A1 | 1574 | 1502 | 3.53 | |||
| 3 | A1 | 1324 | 1263 | 11.41 | |||
| 4 | A1 | 1187 | 1133 | 0.36 | |||
| 5 | A1 | 915 | 873 | 61.79 | |||
| 6 | A2 | 3208 | 3061 | 0.00 | |||
| 7 | A2 | 1192 | 1138 | 0.00 | |||
| 8 | A2 | 1066 | 1017 | 0.00 | |||
| 9 | B1 | 3222 | 3074 | 57.37 | |||
| 10 | B1 | 1194 | 1140 | 5.68 | |||
| 11 | B1 | 831 | 793 | 0.01 | |||
| 12 | B2 | 3122 | 2979 | 36.91 | |||
| 13 | B2 | 1532 | 1462 | 0.35 | |||
| 14 | B2 | 1172 | 1118 | 1.92 | |||
| 15 | B2 | 876 | 836 | 8.80 |
| A | B | C |
|---|---|---|
| 0.85946 | 0.73539 | 0.47241 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.852 |
| C2 | 0.000 | 0.736 | -0.371 |
| C3 | 0.000 | -0.736 | -0.371 |
| H4 | 0.922 | 1.271 | -0.592 |
| H5 | -0.922 | 1.271 | -0.592 |
| H6 | -0.922 | -1.271 | -0.592 |
| H7 | 0.922 | -1.271 | -0.592 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4267 | 1.4267 | 2.1325 | 2.1325 | 2.1325 | 2.1325 | C2 | 1.4267 | 1.4714 | 1.0885 | 1.0885 | 2.2189 | 2.2189 | C3 | 1.4267 | 1.4714 | 2.2189 | 2.2189 | 1.0885 | 1.0885 | H4 | 2.1325 | 1.0885 | 2.2189 | 1.8439 | 3.1396 | 2.5410 | H5 | 2.1325 | 1.0885 | 2.2189 | 1.8439 | 2.5410 | 3.1396 | H6 | 2.1325 | 2.2189 | 1.0885 | 3.1396 | 2.5410 | 1.8439 | H7 | 2.1325 | 2.2189 | 1.0885 | 2.5410 | 3.1396 | 1.8439 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.959 | O1 | C2 | H4 | 115.297 | |
| O1 | C2 | H5 | 115.297 | O1 | C3 | C2 | 58.959 | |
| O1 | C3 | H6 | 115.297 | O1 | C3 | H7 | 115.297 | |
| C2 | O1 | C3 | 62.081 | C2 | C3 | H6 | 119.429 | |
| C2 | C3 | H7 | 119.429 | C3 | C2 | H4 | 119.429 | |
| C3 | C2 | H5 | 119.429 | H4 | C2 | H5 | 115.768 | |
| H6 | C3 | H7 | 115.768 |