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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 | -153.561416 |
| Energy at 298.15K | |
| HF Energy | -152.926857 |
| Nuclear repulsion energy | 75.903994 |
| 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 | 3185 | 2970 | 10.75 | |||
| 2 | A1 | 1587 | 1480 | 2.40 | |||
| 3 | A1 | 1342 | 1252 | 14.98 | |||
| 4 | A1 | 1199 | 1118 | 0.15 | |||
| 5 | A1 | 940 | 876 | 63.92 | |||
| 6 | A2 | 3248 | 3029 | 0.00 | |||
| 7 | A2 | 1198 | 1118 | 0.00 | |||
| 8 | A2 | 1084 | 1011 | 0.00 | |||
| 9 | B1 | 3263 | 3043 | 35.30 | |||
| 10 | B1 | 1215 | 1133 | 5.05 | |||
| 11 | B1 | 836 | 779 | 0.04 | |||
| 12 | B2 | 3175 | 2961 | 29.57 | |||
| 13 | B2 | 1546 | 1442 | 0.01 | |||
| 14 | B2 | 1192 | 1112 | 0.99 | |||
| 15 | B2 | 911 | 850 | 7.79 |
| A | B | C |
|---|---|---|
| 0.87525 | 0.74867 | 0.48098 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.844 |
| C2 | 0.000 | 0.730 | -0.367 |
| C3 | 0.000 | -0.730 | -0.367 |
| H4 | 0.914 | 1.256 | -0.588 |
| H5 | -0.914 | 1.256 | -0.588 |
| H6 | -0.914 | -1.256 | -0.588 |
| H7 | 0.914 | -1.256 | -0.588 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| O1 | 1.4140 | 1.4140 | 2.1124 | 2.1124 | 2.1124 | 2.1124 | C2 | 1.4140 | 1.4604 | 1.0768 | 1.0768 | 2.1970 | 2.1970 | C3 | 1.4140 | 1.4604 | 2.1970 | 2.1970 | 1.0768 | 1.0768 | H4 | 2.1124 | 1.0768 | 2.1970 | 1.8271 | 3.1056 | 2.5112 | H5 | 2.1124 | 1.0768 | 2.1970 | 1.8271 | 2.5112 | 3.1056 | H6 | 2.1124 | 2.1970 | 1.0768 | 3.1056 | 2.5112 | 1.8271 | H7 | 2.1124 | 2.1970 | 1.0768 | 2.5112 | 3.1056 | 1.8271 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | C3 | 58.909 | O1 | C2 | H4 | 115.336 | |
| O1 | C2 | H5 | 115.336 | O1 | C3 | C2 | 58.909 | |
| O1 | C3 | H6 | 115.336 | O1 | C3 | H7 | 115.336 | |
| C2 | O1 | C3 | 62.183 | C2 | C3 | H6 | 119.205 | |
| C2 | C3 | H7 | 119.205 | C3 | C2 | H4 | 119.205 | |
| C3 | C2 | H5 | 119.205 | H4 | C2 | H5 | 116.066 | |
| H6 | C3 | H7 | 116.066 |