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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 | C1 | 2A |
| hartrees | |
|---|---|
| Energy at 0K | -153.917525 |
| Energy at 298.15K | -153.922568 |
| HF Energy | -153.450215 |
| Nuclear repulsion energy | 77.276678 |
| 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 | 3377 | 3171 | 12.01 | |||
| 2 | A | 3264 | 3066 | 15.71 | |||
| 3 | A | 3209 | 3014 | 26.77 | |||
| 4 | A | 3198 | 3003 | 41.80 | |||
| 5 | A | 3108 | 2919 | 52.32 | |||
| 6 | A | 1556 | 1461 | 13.19 | |||
| 7 | A | 1544 | 1450 | 9.00 | |||
| 8 | A | 1540 | 1446 | 2.43 | |||
| 9 | A | 1503 | 1412 | 4.13 | |||
| 10 | A | 1305 | 1226 | 176.30 | |||
| 11 | A | 1280 | 1202 | 36.19 | |||
| 12 | A | 1196 | 1124 | 3.25 | |||
| 13 | A | 1163 | 1092 | 8.33 | |||
| 14 | A | 980 | 921 | 33.97 | |||
| 15 | A | 747 | 702 | 35.79 | |||
| 16 | A | 437 | 411 | 3.88 | |||
| 17 | A | 315 | 296 | 11.95 | |||
| 18 | A | 170 | 160 | 2.46 |
| A | B | C |
|---|---|---|
| 1.55247 | 0.35759 | 0.30965 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.092 | -0.550 | -0.048 |
| C2 | -1.137 | 0.173 | 0.018 |
| C3 | 1.198 | 0.234 | 0.081 |
| H4 | -1.927 | -0.548 | -0.158 |
| H5 | -1.257 | 0.628 | 1.000 |
| H6 | -1.164 | 0.947 | -0.752 |
| H7 | 2.116 | -0.321 | -0.013 |
| H8 | 1.132 | 1.252 | -0.281 |
| O1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| O1 | 1.4271 | 1.3626 | 2.0219 | 2.0754 | 2.0764 | 2.0375 | 2.0942 | C2 | 1.4271 | 2.3370 | 1.0841 | 1.0895 | 1.0911 | 3.2902 | 2.5300 | C3 | 1.3626 | 2.3370 | 3.2309 | 2.6517 | 2.6041 | 1.0763 | 1.0828 | H4 | 2.0219 | 1.0841 | 3.2309 | 1.7810 | 1.7800 | 4.0521 | 3.5517 | H5 | 2.0754 | 1.0895 | 2.6517 | 1.7810 | 1.7830 | 3.6478 | 2.7820 | H6 | 2.0764 | 1.0911 | 2.6041 | 1.7800 | 1.7830 | 3.5929 | 2.3635 | H7 | 2.0375 | 3.2902 | 1.0763 | 4.0521 | 3.6478 | 3.5929 | 1.8750 | H8 | 2.0942 | 2.5300 | 1.0828 | 3.5517 | 2.7820 | 2.3635 | 1.8750 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | H4 | 106.449 | O1 | C2 | H5 | 110.389 | |
| O1 | C2 | H6 | 110.370 | O1 | C3 | H7 | 112.788 | |
| O1 | C3 | H8 | 117.370 | C2 | O1 | C3 | 113.776 | |
| H4 | C2 | H5 | 110.049 | H4 | C2 | H6 | 109.832 | |
| H5 | C2 | H6 | 109.705 | H7 | C3 | H8 | 120.546 |