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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 | -153.978419 |
| Energy at 298.15K | |
| HF Energy | -153.494830 |
| Nuclear repulsion energy | 74.169819 |
| 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' | 3180 | 3011 | 19.98 | |||
| 2 | A' | 3089 | 2926 | 12.40 | |||
| 3 | A' | 3020 | 2860 | 22.64 | |||
| 4 | A' | 1538 | 1457 | 8.65 | |||
| 5 | A' | 1467 | 1389 | 25.72 | |||
| 6 | A' | 1448 | 1372 | 17.48 | |||
| 7 | A' | 1411 | 1336 | 2.14 | |||
| 8 | A' | 1135 | 1075 | 7.60 | |||
| 9 | A' | 1103 | 1045 | 16.59 | |||
| 10 | A' | 918 | 870 | 0.06 | |||
| 11 | A' | 438 | 415 | 6.39 | |||
| 12 | A" | 3191 | 3022 | 19.71 | |||
| 13 | A" | 3060 | 2898 | 7.67 | |||
| 14 | A" | 1529 | 1448 | 6.81 | |||
| 15 | A" | 1293 | 1225 | 0.52 | |||
| 16 | A" | 888 | 841 | 0.00 | |||
| 17 | A" | 271 | 256 | 6.99 | |||
| 18 | A" | 257i | 244i | 24.34 |
| A | B | C |
|---|---|---|
| 1.30648 | 0.32130 | 0.28503 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.048 | -0.578 | 0.000 |
| C2 | 0.000 | 0.522 | 0.000 |
| O3 | -1.302 | 0.068 | 0.000 |
| H4 | 2.058 | -0.161 | 0.000 |
| H5 | 0.934 | -1.208 | 0.884 |
| H6 | 0.934 | -1.208 | -0.884 |
| H7 | 0.102 | 1.185 | 0.874 |
| H8 | 0.102 | 1.185 | -0.874 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5199 | 2.4377 | 1.0930 | 1.0912 | 1.0912 | 2.1836 | 2.1836 | C2 | 1.5199 | 1.3792 | 2.1687 | 2.1556 | 2.1556 | 1.1012 | 1.1012 | O3 | 2.4377 | 1.3792 | 3.3683 | 2.7221 | 2.7221 | 1.9953 | 1.9953 | H4 | 1.0930 | 2.1687 | 3.3683 | 1.7725 | 1.7725 | 2.5303 | 2.5303 | H5 | 1.0912 | 2.1556 | 2.7221 | 1.7725 | 1.7680 | 2.5332 | 3.0832 | H6 | 1.0912 | 2.1556 | 2.7221 | 1.7725 | 1.7680 | 3.0832 | 2.5332 | H7 | 2.1836 | 1.1012 | 1.9953 | 2.5303 | 2.5332 | 3.0832 | 1.7472 | H8 | 2.1836 | 1.1012 | 1.9953 | 2.5303 | 3.0832 | 2.5332 | 1.7472 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.377 | C1 | C2 | H7 | 111.841 | |
| C1 | C2 | H8 | 111.841 | C2 | C1 | H4 | 111.143 | |
| C2 | C1 | H5 | 110.210 | C2 | C1 | H6 | 110.210 | |
| O3 | C2 | H7 | 106.579 | O3 | C2 | H8 | 106.579 | |
| H4 | C1 | H5 | 108.492 | H4 | C1 | H6 | 108.492 | |
| H5 | C1 | H6 | 108.216 | H7 | C2 | H8 | 104.999 |