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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -154.196883 |
| Energy at 298.15K | |
| HF Energy | -153.530505 |
| Nuclear repulsion energy | 74.611467 |
| 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' | 3188 | 3052 | 13.48 | |||
| 2 | A' | 3097 | 2964 | 9.86 | |||
| 3 | A' | 3021 | 2892 | 15.18 | |||
| 4 | A' | 1520 | 1455 | 5.85 | |||
| 5 | A' | 1437 | 1375 | 28.78 | |||
| 6 | A' | 1418 | 1357 | 10.14 | |||
| 7 | A' | 1382 | 1323 | 2.96 | |||
| 8 | A' | 1126 | 1078 | 10.17 | |||
| 9 | A' | 1093 | 1046 | 11.14 | |||
| 10 | A' | 913 | 874 | 0.02 | |||
| 11 | A' | 435 | 416 | 5.64 | |||
| 12 | A" | 3200 | 3063 | 14.27 | |||
| 13 | A" | 3058 | 2927 | 3.47 | |||
| 14 | A" | 1509 | 1444 | 6.82 | |||
| 15 | A" | 1277 | 1223 | 0.44 | |||
| 16 | A" | 876 | 839 | 0.20 | |||
| 17 | A" | 248 | 237 | 3.07 | |||
| 18 | A" | 434i | 415i | 27.25 |
| A | B | C |
|---|---|---|
| 1.32973 | 0.32413 | 0.28790 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.043 | -0.577 | 0.000 |
| C2 | 0.000 | 0.515 | 0.000 |
| O3 | -1.297 | 0.072 | 0.000 |
| H4 | 2.042 | -0.153 | 0.000 |
| H5 | 0.934 | -1.202 | 0.879 |
| H6 | 0.934 | -1.202 | -0.879 |
| H7 | 0.105 | 1.177 | 0.865 |
| H8 | 0.105 | 1.177 | -0.865 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5099 | 2.4280 | 1.0855 | 1.0838 | 1.0838 | 2.1691 | 2.1691 | C2 | 1.5099 | 1.3707 | 2.1482 | 2.1430 | 2.1430 | 1.0945 | 1.0945 | O3 | 2.4280 | 1.3707 | 3.3464 | 2.7153 | 2.7153 | 1.9840 | 1.9840 | H4 | 1.0855 | 2.1482 | 3.3464 | 1.7605 | 1.7605 | 2.5037 | 2.5037 | H5 | 1.0838 | 2.1430 | 2.7153 | 1.7605 | 1.7582 | 2.5192 | 3.0640 | H6 | 1.0838 | 2.1430 | 2.7153 | 1.7605 | 1.7582 | 3.0640 | 2.5192 | H7 | 2.1691 | 1.0945 | 1.9840 | 2.5037 | 2.5192 | 3.0640 | 1.7302 | H8 | 2.1691 | 1.0945 | 1.9840 | 2.5037 | 3.0640 | 2.5192 | 1.7302 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.804 | C1 | C2 | H7 | 111.800 | |
| C1 | C2 | H8 | 111.800 | C2 | C1 | H4 | 110.666 | |
| C2 | C1 | H5 | 110.348 | C2 | C1 | H6 | 110.348 | |
| O3 | C2 | H7 | 106.645 | O3 | C2 | H8 | 106.645 | |
| H4 | C1 | H5 | 108.500 | H4 | C1 | H6 | 108.500 | |
| H5 | C1 | H6 | 108.411 | H7 | C2 | H8 | 104.447 |