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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 | -154.126016 |
| Energy at 298.15K | -154.130979 |
| HF Energy | -153.501927 |
| Nuclear repulsion energy | 77.806859 |
| 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 | 3322 | 3161 | 6.06 | |||
| 2 | A | 3197 | 3042 | 13.46 | |||
| 3 | A | 3192 | 3036 | 20.16 | |||
| 4 | A | 3136 | 2983 | 30.94 | |||
| 5 | A | 3071 | 2921 | 46.83 | |||
| 6 | A | 1536 | 1461 | 17.70 | |||
| 7 | A | 1528 | 1454 | 10.73 | |||
| 8 | A | 1521 | 1447 | 1.84 | |||
| 9 | A | 1480 | 1408 | 0.99 | |||
| 10 | A | 1308 | 1244 | 180.30 | |||
| 11 | A | 1271 | 1210 | 26.88 | |||
| 12 | A | 1194 | 1136 | 2.16 | |||
| 13 | A | 1157 | 1101 | 6.63 | |||
| 14 | A | 986 | 938 | 33.30 | |||
| 15 | A | 599 | 570 | 46.77 | |||
| 16 | A | 439 | 418 | 3.65 | |||
| 17 | A | 305 | 290 | 5.53 | |||
| 18 | A | 163 | 156 | 1.96 |
| A | B | C |
|---|---|---|
| 1.56401 | 0.36443 | 0.31436 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.091 | -0.552 | -0.043 |
| C2 | -1.122 | 0.172 | 0.015 |
| C3 | 1.184 | 0.232 | 0.074 |
| H4 | -1.921 | -0.541 | -0.145 |
| H5 | -1.238 | 0.644 | 0.989 |
| H6 | -1.149 | 0.935 | -0.763 |
| H7 | 2.108 | -0.306 | -0.020 |
| H8 | 1.105 | 1.257 | -0.254 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4140 | 1.3503 | 2.0148 | 2.0641 | 2.0648 | 2.0319 | 2.0850 | C2 | 1.4140 | 2.3079 | 1.0827 | 1.0880 | 1.0897 | 3.2656 | 2.4926 | C3 | 1.3503 | 2.3079 | 3.2075 | 2.6212 | 2.5758 | 1.0734 | 1.0795 | H4 | 2.0148 | 1.0827 | 3.2075 | 1.7770 | 1.7760 | 4.0378 | 3.5222 | H5 | 2.0641 | 1.0880 | 2.6212 | 1.7770 | 1.7776 | 3.6214 | 2.7223 | H6 | 2.0648 | 1.0897 | 2.5758 | 1.7760 | 1.7776 | 3.5629 | 2.3331 | H7 | 2.0319 | 3.2656 | 1.0734 | 4.0378 | 3.6214 | 3.5629 | 1.8721 | H8 | 2.0850 | 2.4926 | 1.0795 | 3.5222 | 2.7223 | 2.3331 | 1.8721 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.853 | O1 | C2 | H5 | 110.498 | |
| O1 | C2 | H6 | 110.444 | O1 | C3 | H7 | 113.437 | |
| O1 | C3 | H8 | 117.776 | C2 | O1 | C3 | 113.188 | |
| H4 | C2 | H5 | 109.897 | H4 | C2 | H6 | 109.684 | |
| H5 | C2 | H6 | 109.432 | H7 | C3 | H8 | 120.817 |