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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.852139 |
| Energy at 298.15K | -153.857207 |
| HF Energy | -153.435891 |
| Nuclear repulsion energy | 77.170633 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3338 | 3148 | 20.38 | |||
| 2 | A | 3235 | 3051 | 18.51 | |||
| 3 | A | 3177 | 2996 | 23.54 | |||
| 4 | A | 3171 | 2990 | 46.12 | |||
| 5 | A | 3088 | 2912 | 42.10 | |||
| 6 | A | 1568 | 1478 | 10.02 | |||
| 7 | A | 1555 | 1466 | 7.60 | |||
| 8 | A | 1551 | 1462 | 1.78 | |||
| 9 | A | 1509 | 1423 | 6.52 | |||
| 10 | A | 1313 | 1238 | 155.53 | |||
| 11 | A | 1287 | 1213 | 29.13 | |||
| 12 | A | 1204 | 1136 | 1.58 | |||
| 13 | A | 1170 | 1103 | 7.27 | |||
| 14 | A | 993 | 936 | 29.26 | |||
| 15 | A | 791 | 746 | 30.09 | |||
| 16 | A | 441 | 416 | 4.13 | |||
| 17 | A | 311 | 293 | 12.10 | |||
| 18 | A | 181 | 171 | 1.83 |
| A | B | C |
|---|---|---|
| 1.53851 | 0.35787 | 0.30966 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.089 | -0.545 | -0.055 |
| C2 | -1.133 | 0.170 | 0.020 |
| C3 | 1.197 | 0.232 | 0.085 |
| H4 | -1.930 | -0.552 | -0.153 |
| H5 | -1.264 | 0.629 | 1.007 |
| H6 | -1.182 | 0.955 | -0.747 |
| H7 | 2.116 | -0.334 | 0.007 |
| H8 | 1.158 | 1.248 | -0.308 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4180 | 1.3606 | 2.0218 | 2.0829 | 2.0842 | 2.0386 | 2.1025 | C2 | 1.4180 | 2.3314 | 1.0903 | 1.0960 | 1.0984 | 3.2876 | 2.5522 | C3 | 1.3606 | 2.3314 | 3.2330 | 2.6576 | 2.6218 | 1.0824 | 1.0899 | H4 | 2.0218 | 1.0903 | 3.2330 | 1.7852 | 1.7845 | 4.0552 | 3.5777 | H5 | 2.0829 | 1.0960 | 2.6576 | 1.7852 | 1.7858 | 3.6540 | 2.8241 | H6 | 2.0842 | 1.0984 | 2.6218 | 1.7845 | 1.7858 | 3.6202 | 2.3982 | H7 | 2.0386 | 3.2876 | 1.0824 | 4.0552 | 3.6540 | 3.6202 | 1.8765 | H8 | 2.1025 | 2.5522 | 1.0899 | 3.5777 | 2.8241 | 2.3982 | 1.8765 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.693 | O1 | C2 | H5 | 111.249 | |
| O1 | C2 | H6 | 111.210 | O1 | C3 | H7 | 112.624 | |
| O1 | C3 | H8 | 117.756 | C2 | O1 | C3 | 114.061 | |
| H4 | C2 | H5 | 109.474 | H4 | C2 | H6 | 109.233 | |
| H5 | C2 | H6 | 108.936 | H7 | C3 | H8 | 119.496 |