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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 | -152.912942 |
| Energy at 298.15K | |
| HF Energy | -152.615192 |
| Nuclear repulsion energy | 72.296346 |
| 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' | 3118 | 3031 | 20.61 | |||
| 2 | A' | 3050 | 2966 | 9.70 | |||
| 3 | A' | 3010 | 2927 | 20.60 | |||
| 4 | A' | 1580 | 1537 | 6.40 | |||
| 5 | A' | 1529 | 1487 | 4.56 | |||
| 6 | A' | 1480 | 1439 | 7.83 | |||
| 7 | A' | 1403 | 1364 | 3.69 | |||
| 8 | A' | 1128 | 1097 | 5.31 | |||
| 9 | A' | 1008 | 980 | 12.87 | |||
| 10 | A' | 854 | 830 | 0.21 | |||
| 11 | A' | 391 | 380 | 5.57 | |||
| 12 | A" | 3125 | 3039 | 22.57 | |||
| 13 | A" | 3039 | 2954 | 6.32 | |||
| 14 | A" | 1571 | 1528 | 2.55 | |||
| 15 | A" | 1313 | 1276 | 1.60 | |||
| 16 | A" | 926 | 901 | 0.01 | |||
| 17 | A" | 268 | 260 | 8.62 | |||
| 18 | A" | 308i | 300i | 32.23 |
| A | B | C |
|---|---|---|
| 1.21621 | 0.30753 | 0.27058 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.095 | -0.534 | 0.000 |
| C2 | 0.000 | 0.553 | 0.000 |
| O3 | -1.350 | -0.014 | 0.000 |
| H4 | 2.092 | -0.074 | 0.000 |
| H5 | 0.993 | -1.167 | 0.891 |
| H6 | 0.993 | -1.167 | -0.891 |
| H7 | 0.075 | 1.203 | 0.888 |
| H8 | 0.075 | 1.203 | -0.888 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5429 | 2.4990 | 1.0983 | 1.0973 | 1.0973 | 2.2005 | 2.2005 | C2 | 1.5429 | 1.4643 | 2.1844 | 2.1768 | 2.1768 | 1.1022 | 1.1022 | O3 | 2.4990 | 1.4643 | 3.4425 | 2.7587 | 2.7587 | 2.0735 | 2.0735 | H4 | 1.0983 | 2.1844 | 3.4425 | 1.7872 | 1.7872 | 2.5469 | 2.5469 | H5 | 1.0973 | 2.1768 | 2.7587 | 1.7872 | 1.7816 | 2.5407 | 3.1013 | H6 | 1.0973 | 2.1768 | 2.7587 | 1.7872 | 1.7816 | 3.1013 | 2.5407 | H7 | 2.2005 | 1.1022 | 2.0735 | 2.5469 | 2.5407 | 3.1013 | 1.7753 | H8 | 2.2005 | 1.1022 | 2.0735 | 2.5469 | 3.1013 | 2.5407 | 1.7753 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 112.375 | C1 | C2 | H7 | 111.501 | |
| C1 | C2 | H8 | 111.501 | C2 | C1 | H4 | 110.464 | |
| C2 | C1 | H5 | 109.925 | C2 | C1 | H6 | 109.925 | |
| O3 | C2 | H7 | 106.938 | O3 | C2 | H8 | 106.938 | |
| H4 | C1 | H5 | 108.974 | H4 | C1 | H6 | 108.974 | |
| H5 | C1 | H6 | 108.540 | H7 | C2 | H8 | 107.285 |