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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -154.104801 |
| Energy at 298.15K | |
| HF Energy | -153.519460 |
| Nuclear repulsion energy | 74.565417 |
| 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' | 3178 | 3017 | 14.77 | |||
| 2 | A' | 3102 | 2945 | 10.48 | |||
| 3 | A' | 3029 | 2876 | 17.46 | |||
| 4 | A' | 1527 | 1450 | 5.59 | |||
| 5 | A' | 1441 | 1368 | 26.82 | |||
| 6 | A' | 1422 | 1350 | 10.97 | |||
| 7 | A' | 1388 | 1317 | 2.45 | |||
| 8 | A' | 1127 | 1070 | 11.00 | |||
| 9 | A' | 1098 | 1043 | 10.55 | |||
| 10 | A' | 915 | 869 | 0.04 | |||
| 11 | A' | 434 | 412 | 5.60 | |||
| 12 | A" | 3188 | 3027 | 14.22 | |||
| 13 | A" | 3048 | 2893 | 4.39 | |||
| 14 | A" | 1516 | 1439 | 4.76 | |||
| 15 | A" | 1283 | 1218 | 0.33 | |||
| 16 | A" | 868 | 824 | 0.01 | |||
| 17 | A" | 268 | 255 | 3.61 | |||
| 18 | A" | 454i | 431i | 31.15 |
| A | B | C |
|---|---|---|
| 1.32654 | 0.32389 | 0.28760 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.044 | -0.576 | 0.000 |
| C2 | 0.000 | 0.516 | 0.000 |
| O3 | -1.298 | 0.069 | 0.000 |
| H4 | 2.043 | -0.151 | 0.000 |
| H5 | 0.934 | -1.200 | 0.879 |
| H6 | 0.934 | -1.200 | -0.879 |
| H7 | 0.107 | 1.176 | 0.866 |
| H8 | 0.107 | 1.176 | -0.866 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5105 | 2.4292 | 1.0858 | 1.0840 | 1.0840 | 2.1671 | 2.1671 | C2 | 1.5105 | 1.3732 | 2.1493 | 2.1425 | 2.1425 | 1.0938 | 1.0938 | O3 | 2.4292 | 1.3732 | 3.3487 | 2.7140 | 2.7140 | 1.9872 | 1.9872 | H4 | 1.0858 | 2.1493 | 3.3487 | 1.7618 | 1.7618 | 2.5022 | 2.5022 | H5 | 1.0840 | 2.1425 | 2.7140 | 1.7618 | 1.7589 | 2.5158 | 3.0619 | H6 | 1.0840 | 2.1425 | 2.7140 | 1.7618 | 1.7589 | 3.0619 | 2.5158 | H7 | 2.1671 | 1.0938 | 1.9872 | 2.5022 | 2.5158 | 3.0619 | 1.7316 | H8 | 2.1671 | 1.0938 | 1.9872 | 2.5022 | 3.0619 | 2.5158 | 1.7316 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.700 | C1 | C2 | H7 | 111.637 | |
| C1 | C2 | H8 | 111.637 | C2 | C1 | H4 | 110.689 | |
| C2 | C1 | H5 | 110.250 | C2 | C1 | H6 | 110.250 | |
| O3 | C2 | H7 | 106.776 | O3 | C2 | H8 | 106.776 | |
| H4 | C1 | H5 | 108.573 | H4 | C1 | H6 | 108.573 | |
| H5 | C1 | H6 | 108.444 | H7 | C2 | H8 | 104.664 |