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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -152.870238 |
| Energy at 298.15K | -152.875239 |
| HF Energy | -152.582964 |
| Nuclear repulsion energy | 75.392095 |
| 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 | 3299 | 3299 | ||||
| 2 | A | 3197 | 3197 | ||||
| 3 | A | 3138 | 3138 | ||||
| 4 | A | 3131 | 3131 | ||||
| 5 | A | 3065 | 3065 | ||||
| 6 | A | 1609 | 1609 | ||||
| 7 | A | 1591 | 1591 | ||||
| 8 | A | 1561 | 1561 | ||||
| 9 | A | 1518 | 1518 | ||||
| 10 | A | 1258 | 1258 | ||||
| 11 | A | 1221 | 1221 | ||||
| 12 | A | 1184 | 1184 | ||||
| 13 | A | 1134 | 1134 | ||||
| 14 | A | 906 | 906 | ||||
| 15 | A | 760 | 760 | ||||
| 16 | A | 418 | 418 | ||||
| 17 | A | 300 | 300 | ||||
| 18 | A | 177 | 177 |
| A | B | C |
|---|---|---|
| 1.48559 | 0.33739 | 0.29219 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.095 | -0.567 | -0.052 |
| C2 | -1.174 | 0.181 | 0.020 |
| C3 | 1.235 | 0.244 | 0.083 |
| H4 | -1.955 | -0.544 | -0.209 |
| H5 | -1.330 | 0.598 | 1.020 |
| H6 | -1.193 | 0.994 | -0.717 |
| H7 | 2.153 | -0.323 | 0.012 |
| H8 | 1.198 | 1.260 | -0.305 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4747 | 1.4053 | 2.0564 | 2.1297 | 2.1302 | 2.0733 | 2.1490 | C2 | 1.4747 | 2.4108 | 1.0900 | 1.0947 | 1.0974 | 3.3652 | 2.6262 | C3 | 1.4053 | 2.4108 | 3.2991 | 2.7534 | 2.6641 | 1.0816 | 1.0885 | H4 | 2.0564 | 1.0900 | 3.2991 | 1.7905 | 1.7904 | 4.1202 | 3.6342 | H5 | 2.1297 | 1.0947 | 2.7534 | 1.7905 | 1.7859 | 3.7410 | 2.9293 | H6 | 2.1302 | 1.0974 | 2.6641 | 1.7904 | 1.7859 | 3.6693 | 2.4406 | H7 | 2.0733 | 3.3652 | 1.0816 | 4.1202 | 3.7410 | 3.6693 | 1.8767 | H8 | 2.1490 | 2.6262 | 1.0885 | 3.6342 | 2.9293 | 2.4406 | 1.8767 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 105.629 | O1 | C2 | H5 | 111.105 | |
| O1 | C2 | H6 | 110.980 | O1 | C3 | H7 | 112.308 | |
| O1 | C3 | H8 | 118.476 | C2 | O1 | C3 | 113.646 | |
| H4 | C2 | H5 | 110.090 | H4 | C2 | H6 | 109.876 | |
| H5 | C2 | H6 | 109.120 | H7 | C3 | H8 | 119.713 |