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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 | -153.905401 |
| Energy at 298.15K | -153.910479 |
| HF Energy | -153.444702 |
| Nuclear repulsion energy | 77.386067 |
| 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 | 3368 | 3148 | 20.93 | |||
| 2 | A | 3262 | 3048 | 20.08 | |||
| 3 | A | 3204 | 2994 | 25.06 | |||
| 4 | A | 3197 | 2987 | 47.71 | |||
| 5 | A | 3109 | 2905 | 45.64 | |||
| 6 | A | 1569 | 1466 | 9.45 | |||
| 7 | A | 1558 | 1456 | 6.78 | |||
| 8 | A | 1554 | 1452 | 2.50 | |||
| 9 | A | 1512 | 1413 | 8.77 | |||
| 10 | A | 1318 | 1231 | 160.23 | |||
| 11 | A | 1289 | 1204 | 26.95 | |||
| 12 | A | 1206 | 1127 | 2.12 | |||
| 13 | A | 1171 | 1094 | 5.99 | |||
| 14 | A | 998 | 932 | 28.09 | |||
| 15 | A | 787 | 736 | 26.89 | |||
| 16 | A | 440 | 411 | 3.69 | |||
| 17 | A | 313 | 293 | 10.84 | |||
| 18 | A | 180 | 168 | 1.68 |
| A | B | C |
|---|---|---|
| 1.54715 | 0.35980 | 0.31110 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.091 | -0.552 | -0.048 |
| C2 | -1.131 | 0.173 | 0.017 |
| C3 | 1.195 | 0.235 | 0.085 |
| H4 | -1.927 | -0.544 | -0.150 |
| H5 | -1.256 | 0.639 | 0.994 |
| H6 | -1.166 | 0.943 | -0.755 |
| H7 | 2.112 | -0.318 | -0.025 |
| H8 | 1.132 | 1.249 | -0.290 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4220 | 1.3625 | 2.0203 | 2.0779 | 2.0777 | 2.0350 | 2.0950 | C2 | 1.4220 | 2.3274 | 1.0843 | 1.0895 | 1.0915 | 3.2801 | 2.5246 | C3 | 1.3625 | 2.3274 | 3.2260 | 2.6445 | 2.6040 | 1.0768 | 1.0832 | H4 | 2.0203 | 1.0843 | 3.2260 | 1.7776 | 1.7768 | 4.0473 | 3.5487 | H5 | 2.0779 | 1.0895 | 2.6445 | 1.7776 | 1.7772 | 3.6464 | 2.7785 | H6 | 2.0777 | 1.0915 | 2.6040 | 1.7768 | 1.7772 | 3.5876 | 2.3646 | H7 | 2.0350 | 3.2801 | 1.0768 | 4.0473 | 3.6464 | 3.5876 | 1.8675 | H8 | 2.0950 | 2.5246 | 1.0832 | 3.5487 | 2.7785 | 2.3646 | 1.8675 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.655 | O1 | C2 | H5 | 110.965 | |
| O1 | C2 | H6 | 110.820 | O1 | C3 | H7 | 112.550 | |
| O1 | C3 | H8 | 117.422 | C2 | O1 | C3 | 113.387 | |
| H4 | C2 | H5 | 109.721 | H4 | C2 | H6 | 109.499 | |
| H5 | C2 | H6 | 109.145 | H7 | C3 | H8 | 119.674 |