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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 | -154.016293 |
| Energy at 298.15K | |
| HF Energy | -153.502387 |
| Nuclear repulsion energy | 74.142951 |
| 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' | 3182 | 3018 | 19.47 | |||
| 2 | A' | 3090 | 2931 | 11.92 | |||
| 3 | A' | 3023 | 2867 | 21.80 | |||
| 4 | A' | 1518 | 1440 | 5.82 | |||
| 5 | A' | 1444 | 1369 | 27.62 | |||
| 6 | A' | 1423 | 1350 | 10.26 | |||
| 7 | A' | 1398 | 1326 | 1.96 | |||
| 8 | A' | 1127 | 1069 | 8.90 | |||
| 9 | A' | 1103 | 1047 | 13.64 | |||
| 10 | A' | 916 | 868 | 0.16 | |||
| 11 | A' | 436 | 413 | 6.14 | |||
| 12 | A" | 3192 | 3028 | 19.46 | |||
| 13 | A" | 3061 | 2904 | 8.31 | |||
| 14 | A" | 1508 | 1430 | 4.70 | |||
| 15 | A" | 1282 | 1216 | 0.43 | |||
| 16 | A" | 875 | 830 | 0.02 | |||
| 17 | A" | 266 | 252 | 4.22 | |||
| 18 | A" | 411i | 390i | 31.73 |
| A | B | C |
|---|---|---|
| 1.30537 | 0.32106 | 0.28483 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.048 | -0.581 | 0.000 |
| C2 | 0.000 | 0.522 | 0.000 |
| O3 | -1.303 | 0.070 | 0.000 |
| H4 | 2.057 | -0.160 | 0.000 |
| H5 | 0.932 | -1.209 | 0.885 |
| H6 | 0.932 | -1.209 | -0.885 |
| H7 | 0.108 | 1.185 | 0.873 |
| H8 | 0.108 | 1.185 | -0.873 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5211 | 2.4391 | 1.0937 | 1.0920 | 1.0920 | 2.1824 | 2.1824 | C2 | 1.5211 | 1.3789 | 2.1672 | 2.1563 | 2.1563 | 1.1016 | 1.1016 | O3 | 2.4391 | 1.3789 | 3.3679 | 2.7231 | 2.7231 | 1.9985 | 1.9985 | H4 | 1.0937 | 2.1672 | 3.3679 | 1.7752 | 1.7752 | 2.5241 | 2.5241 | H5 | 1.0920 | 2.1563 | 2.7231 | 1.7752 | 1.7706 | 2.5320 | 3.0828 | H6 | 1.0920 | 2.1563 | 2.7231 | 1.7752 | 1.7706 | 3.0828 | 2.5320 | H7 | 2.1824 | 1.1016 | 1.9985 | 2.5241 | 2.5320 | 3.0828 | 1.7467 | H8 | 2.1824 | 1.1016 | 1.9985 | 2.5241 | 3.0828 | 2.5320 | 1.7467 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.414 | C1 | C2 | H7 | 111.643 | |
| C1 | C2 | H8 | 111.643 | C2 | C1 | H4 | 110.902 | |
| C2 | C1 | H5 | 110.139 | C2 | C1 | H6 | 110.139 | |
| O3 | C2 | H7 | 106.818 | O3 | C2 | H8 | 106.818 | |
| H4 | C1 | H5 | 108.631 | H4 | C1 | H6 | 108.631 | |
| H5 | C1 | H6 | 108.336 | H7 | C2 | H8 | 104.903 |