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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.655180 |
| Energy at 298.15K | -192.662249 |
| HF Energy | -191.946666 |
| Nuclear repulsion energy | 124.487583 |
| 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 | 3895 | 3895 | 16.29 | |||
| 2 | A | 3285 | 3285 | 14.19 | |||
| 3 | A | 3269 | 3269 | 3.47 | |||
| 4 | A | 3190 | 3190 | 5.79 | |||
| 5 | A | 3178 | 3178 | 13.07 | |||
| 6 | A | 3168 | 3168 | 32.38 | |||
| 7 | A | 1558 | 1558 | 17.29 | |||
| 8 | A | 1491 | 1491 | 4.34 | |||
| 9 | A | 1461 | 1461 | 2.59 | |||
| 10 | A | 1356 | 1356 | 115.35 | |||
| 11 | A | 1273 | 1273 | 33.62 | |||
| 12 | A | 1227 | 1227 | 3.71 | |||
| 13 | A | 1224 | 1224 | 0.53 | |||
| 14 | A | 1155 | 1155 | 0.88 | |||
| 15 | A | 1095 | 1095 | 6.56 | |||
| 16 | A | 1083 | 1083 | 19.30 | |||
| 17 | A | 1024 | 1024 | 9.20 | |||
| 18 | A | 967 | 967 | 27.62 | |||
| 19 | A | 864 | 864 | 9.69 | |||
| 20 | A | 842 | 842 | 7.27 | |||
| 21 | A | 783 | 783 | 3.66 | |||
| 22 | A | 426 | 426 | 29.89 | |||
| 23 | A | 417 | 417 | 8.96 | |||
| 24 | A | 337 | 337 | 123.24 |
| A | B | C |
|---|---|---|
| 0.55776 | 0.23190 | 0.19972 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.239 | -0.019 | 0.484 |
| C2 | 0.908 | -0.742 | -0.140 |
| C3 | 0.881 | 0.777 | -0.134 |
| O4 | -1.454 | -0.111 | -0.196 |
| H5 | -0.315 | -0.027 | 1.570 |
| H6 | 1.616 | -1.252 | 0.502 |
| H7 | 0.696 | -1.230 | -1.083 |
| H8 | 1.567 | 1.306 | 0.517 |
| H9 | 0.665 | 1.263 | -1.079 |
| H10 | -1.896 | 0.735 | -0.122 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4926 | 1.5062 | 1.3960 | 1.0885 | 2.2276 | 2.1903 | 2.2400 | 2.2144 | 1.9190 | C2 | 1.4926 | 1.5187 | 2.4461 | 2.2208 | 1.0835 | 1.0832 | 2.2494 | 2.2273 | 3.1693 | C3 | 1.5062 | 1.5187 | 2.4988 | 2.2316 | 2.2499 | 2.2274 | 1.0841 | 1.0841 | 2.7770 | O4 | 1.3960 | 2.4461 | 2.4988 | 2.1034 | 3.3494 | 2.5813 | 3.4123 | 2.6756 | 0.9567 | H5 | 1.0885 | 2.2208 | 2.2316 | 2.1034 | 2.5241 | 3.0838 | 2.5352 | 3.1049 | 2.4382 | H6 | 2.2276 | 1.0835 | 2.2499 | 3.3494 | 2.5241 | 1.8335 | 2.5590 | 3.1195 | 4.0833 | H7 | 2.1903 | 1.0832 | 2.2274 | 2.5813 | 3.0838 | 1.8335 | 3.1229 | 2.4934 | 3.3912 | H8 | 2.2400 | 2.2494 | 1.0841 | 3.4123 | 2.5352 | 2.5590 | 3.1229 | 1.8333 | 3.5674 | H9 | 2.2144 | 2.2273 | 1.0841 | 2.6756 | 3.1049 | 3.1195 | 2.4934 | 1.8333 | 2.7842 | H10 | 1.9190 | 3.1693 | 2.7770 | 0.9567 | 2.4382 | 4.0833 | 3.3912 | 3.5674 | 2.7842 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 60.018 | C1 | C2 | H6 | 118.836 | |
| C1 | C2 | H7 | 115.575 | C1 | C3 | C2 | 59.131 | |
| C1 | C3 | H8 | 118.799 | C1 | C3 | H9 | 116.546 | |
| C1 | O4 | H10 | 107.845 | C2 | C1 | C3 | 60.851 | |
| C2 | C1 | O4 | 115.694 | C2 | C1 | H5 | 117.869 | |
| C2 | C3 | H8 | 118.637 | C2 | C3 | H9 | 116.688 | |
| C3 | C1 | O4 | 118.807 | C3 | C1 | H5 | 117.741 | |
| C3 | C2 | H6 | 118.721 | C3 | C2 | H7 | 116.761 | |
| O4 | C1 | H5 | 115.125 | H6 | C2 | H7 | 115.602 | |
| H8 | C3 | H9 | 115.462 |