| |
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 | -153.389891 |
| Energy at 298.15K | |
| HF Energy | -152.898976 |
| Nuclear repulsion energy | 75.242139 |
| 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 | 3122 | 2977 | 10.31 | |||
| 2 | A1 | 1575 | 1502 | 2.44 | |||
| 3 | A1 | 1325 | 1263 | 13.41 | |||
| 4 | A1 | 1186 | 1131 | 0.04 | |||
| 5 | A1 | 918 | 875 | 66.53 | |||
| 6 | A2 | 3200 | 3052 | ||||
| 7 | A2 | 1198 | 1142 | ||||
| 8 | A2 | 1066 | 1016 | ||||
| 9 | B1 | 3215 | 3065 | 56.59 | |||
| 10 | B1 | 1194 | 1138 | 4.66 | |||
| 11 | B1 | 832 | 793 | 0.02 | |||
| 12 | B2 | 3112 | 2968 | 37.89 | |||
| 13 | B2 | 1532 | 1460 | 0.02 | |||
| 14 | B2 | 1163 | 1109 | 2.73 | |||
| 15 | B2 | 881 | 840 | 8.61 |
| A | B | C |
|---|---|---|
| 0.86100 | 0.73531 | 0.47297 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.851 |
| C2 | 0.000 | 0.735 | -0.371 |
| C3 | 0.000 | -0.735 | -0.371 |
| H4 | 0.923 | 1.272 | -0.588 |
| H5 | -0.923 | 1.272 | -0.588 |
| H6 | -0.923 | -1.272 | -0.588 |
| H7 | 0.923 | -1.272 | -0.588 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4259 | 1.4259 | 2.1302 | 2.1302 | 2.1302 | 2.1302 | C2 | 1.4259 | 1.4704 | 1.0891 | 1.0891 | 2.2196 | 2.2196 | C3 | 1.4259 | 1.4704 | 2.2196 | 2.2196 | 1.0891 | 1.0891 | H4 | 2.1302 | 1.0891 | 2.2196 | 1.8453 | 3.1425 | 2.5437 | H5 | 2.1302 | 1.0891 | 2.2196 | 1.8453 | 2.5437 | 3.1425 | H6 | 2.1302 | 2.2196 | 1.0891 | 3.1425 | 2.5437 | 1.8453 | H7 | 2.1302 | 2.2196 | 1.0891 | 2.5437 | 3.1425 | 1.8453 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.960 | O1 | C2 | H4 | 115.122 | |
| O1 | C2 | H5 | 115.122 | O1 | C3 | C2 | 58.960 | |
| O1 | C3 | H6 | 115.122 | O1 | C3 | H7 | 115.122 | |
| C2 | O1 | C3 | 62.079 | C2 | C3 | H6 | 119.520 | |
| C2 | C3 | H7 | 119.520 | C3 | C2 | H4 | 119.520 | |
| C3 | C2 | H5 | 119.520 | H4 | C2 | H5 | 115.802 | |
| H6 | C3 | H7 | 115.802 |