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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.699542 |
| Energy at 298.15K | -192.706602 |
| HF Energy | -191.933831 |
| Nuclear repulsion energy | 124.989348 |
| 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 | 3938 | 3938 | 31.79 | |||
| 2 | A | 3333 | 3333 | 6.41 | |||
| 3 | A | 3319 | 3319 | 1.67 | |||
| 4 | A | 3235 | 3235 | 3.22 | |||
| 5 | A | 3225 | 3225 | 7.93 | |||
| 6 | A | 3207 | 3207 | 26.16 | |||
| 7 | A | 1555 | 1555 | 16.81 | |||
| 8 | A | 1487 | 1487 | 1.71 | |||
| 9 | A | 1460 | 1460 | 5.53 | |||
| 10 | A | 1347 | 1347 | 97.99 | |||
| 11 | A | 1282 | 1282 | 36.20 | |||
| 12 | A | 1230 | 1230 | 3.98 | |||
| 13 | A | 1227 | 1227 | 0.37 | |||
| 14 | A | 1163 | 1163 | 0.78 | |||
| 15 | A | 1097 | 1097 | 1.62 | |||
| 16 | A | 1083 | 1083 | 19.29 | |||
| 17 | A | 1028 | 1028 | 7.14 | |||
| 18 | A | 974 | 974 | 22.58 | |||
| 19 | A | 865 | 865 | 9.63 | |||
| 20 | A | 846 | 846 | 5.08 | |||
| 21 | A | 780 | 780 | 2.45 | |||
| 22 | A | 416 | 416 | 23.69 | |||
| 23 | A | 410 | 410 | 3.95 | |||
| 24 | A | 335 | 335 | 102.28 |
| A | B | C |
|---|---|---|
| 0.56326 | 0.23352 | 0.20116 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.238 | -0.017 | 0.480 |
| C2 | 0.907 | -0.738 | -0.137 |
| C3 | 0.877 | 0.773 | -0.135 |
| O4 | -1.450 | -0.113 | -0.196 |
| H5 | -0.311 | -0.024 | 1.561 |
| H6 | 1.608 | -1.242 | 0.510 |
| H7 | 0.703 | -1.228 | -1.076 |
| H8 | 1.555 | 1.303 | 0.515 |
| H9 | 0.661 | 1.254 | -1.077 |
| H10 | -1.893 | 0.729 | -0.109 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4882 | 1.4984 | 1.3906 | 1.0833 | 2.2160 | 2.1851 | 2.2268 | 2.2019 | 1.9081 | C2 | 1.4882 | 1.5115 | 2.4393 | 2.2086 | 1.0783 | 1.0783 | 2.2387 | 2.2162 | 3.1616 | C3 | 1.4984 | 1.5115 | 2.4898 | 2.2189 | 2.2384 | 2.2175 | 1.0789 | 1.0789 | 2.7699 | O4 | 1.3906 | 2.4393 | 2.4898 | 2.0959 | 3.3348 | 2.5787 | 3.3966 | 2.6645 | 0.9555 | H5 | 1.0833 | 2.2086 | 2.2189 | 2.0959 | 2.5037 | 3.0708 | 2.5174 | 3.0884 | 2.4209 | H6 | 2.2160 | 1.0783 | 2.2384 | 3.3348 | 2.5037 | 1.8260 | 2.5456 | 3.1050 | 4.0648 | H7 | 2.1851 | 1.0783 | 2.2175 | 2.5787 | 3.0708 | 1.8260 | 3.1084 | 2.4816 | 3.3914 | H8 | 2.2268 | 2.2387 | 1.0789 | 3.3966 | 2.5174 | 2.5456 | 3.1084 | 1.8261 | 3.5504 | H9 | 2.2019 | 2.2162 | 1.0789 | 2.6645 | 3.0884 | 3.1050 | 2.4816 | 1.8261 | 2.7815 | H10 | 1.9081 | 3.1616 | 2.7699 | 0.9555 | 2.4209 | 4.0648 | 3.3914 | 3.5504 | 2.7815 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.931 | C1 | C2 | H6 | 118.527 | |
| C1 | C2 | H7 | 115.800 | C1 | C3 | C2 | 59.263 | |
| C1 | C3 | H8 | 118.626 | C1 | C3 | H9 | 116.426 | |
| C1 | O4 | H10 | 107.388 | C2 | C1 | C3 | 60.806 | |
| C2 | C1 | O4 | 115.798 | C2 | C1 | H5 | 117.509 | |
| C2 | C3 | H8 | 118.637 | C2 | C3 | H9 | 116.643 | |
| C3 | C1 | O4 | 118.991 | C3 | C1 | H5 | 117.606 | |
| C3 | C2 | H6 | 118.649 | C3 | C2 | H7 | 116.802 | |
| O4 | C1 | H5 | 115.255 | H6 | C2 | H7 | 115.703 | |
| H8 | C3 | H9 | 115.618 |