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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 | -154.106193 |
| Energy at 298.15K | -154.111168 |
| HF Energy | -153.499235 |
| Nuclear repulsion energy | 77.888307 |
| 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 | 3169 | 8.20 | |||
| 2 | A | 3204 | 3042 | 17.01 | |||
| 3 | A | 3196 | 3035 | 18.11 | |||
| 4 | A | 3142 | 2983 | 35.02 | |||
| 5 | A | 3075 | 2919 | 45.46 | |||
| 6 | A | 1540 | 1462 | 17.15 | |||
| 7 | A | 1531 | 1454 | 3.08 | |||
| 8 | A | 1523 | 1446 | 7.45 | |||
| 9 | A | 1486 | 1411 | 1.25 | |||
| 10 | A | 1318 | 1251 | 170.73 | |||
| 11 | A | 1277 | 1212 | 19.38 | |||
| 12 | A | 1195 | 1134 | 2.21 | |||
| 13 | A | 1160 | 1102 | 5.03 | |||
| 14 | A | 998 | 948 | 30.83 | |||
| 15 | A | 600 | 570 | 45.53 | |||
| 16 | A | 439 | 417 | 3.43 | |||
| 17 | A | 306 | 290 | 5.71 | |||
| 18 | A | 168 | 160 | 1.87 |
| A | B | C |
|---|---|---|
| 1.56373 | 0.36560 | 0.31509 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.092 | -0.552 | -0.036 |
| C2 | -1.122 | 0.171 | 0.013 |
| C3 | 1.185 | 0.231 | 0.066 |
| H4 | -1.924 | -0.544 | -0.105 |
| H5 | -1.228 | 0.684 | 0.965 |
| H6 | -1.167 | 0.900 | -0.794 |
| H7 | 2.111 | -0.299 | -0.029 |
| H8 | 1.098 | 1.267 | -0.216 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4140 | 1.3491 | 2.0171 | 2.0666 | 2.0660 | 2.0354 | 2.0864 | C2 | 1.4140 | 2.3090 | 1.0812 | 1.0867 | 1.0881 | 3.2678 | 2.4861 | C3 | 1.3491 | 2.3090 | 3.2093 | 2.6148 | 2.5925 | 1.0712 | 1.0769 | H4 | 2.0171 | 1.0812 | 3.2093 | 1.7713 | 1.7705 | 4.0436 | 3.5248 | H5 | 2.0666 | 1.0867 | 2.6148 | 1.7713 | 1.7736 | 3.6199 | 2.6729 | H6 | 2.0660 | 1.0881 | 2.5925 | 1.7705 | 1.7736 | 3.5738 | 2.3660 | H7 | 2.0354 | 3.2678 | 1.0712 | 4.0436 | 3.6199 | 3.5738 | 1.8747 | H8 | 2.0864 | 2.4861 | 1.0769 | 3.5248 | 2.6729 | 2.3660 | 1.8747 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 107.119 | O1 | C2 | H5 | 110.785 | |
| O1 | C2 | H6 | 110.648 | O1 | C3 | H7 | 113.994 | |
| O1 | C3 | H8 | 118.207 | C2 | O1 | C3 | 113.346 | |
| H4 | C2 | H5 | 109.580 | H4 | C2 | H6 | 109.398 | |
| H5 | C2 | H6 | 109.275 | H7 | C3 | H8 | 121.550 |