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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -192.679823 |
| Energy at 298.15K | -192.686891 |
| HF Energy | -191.978227 |
| Nuclear repulsion energy | 124.100266 |
| 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 | 3819 | 3677 | ||||
| 2 | A | 3265 | 3144 | ||||
| 3 | A | 3249 | 3129 | ||||
| 4 | A | 3167 | 3049 | ||||
| 5 | A | 3156 | 3039 | ||||
| 6 | A | 3150 | 3033 | ||||
| 7 | A | 1525 | 1468 | ||||
| 8 | A | 1477 | 1422 | ||||
| 9 | A | 1426 | 1374 | ||||
| 10 | A | 1317 | 1268 | ||||
| 11 | A | 1239 | 1193 | ||||
| 12 | A | 1216 | 1171 | ||||
| 13 | A | 1204 | 1159 | ||||
| 14 | A | 1158 | 1115 | ||||
| 15 | A | 1099 | 1059 | ||||
| 16 | A | 1086 | 1046 | ||||
| 17 | A | 992 | 955 | ||||
| 18 | A | 946 | 911 | ||||
| 19 | A | 852 | 821 | ||||
| 20 | A | 827 | 796 | ||||
| 21 | A | 766 | 737 | ||||
| 22 | A | 423 | 407 | ||||
| 23 | A | 415 | 399 | ||||
| 24 | A | 356 | 343 |
| A | B | C |
|---|---|---|
| 0.55545 | 0.22998 | 0.19822 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.233 | -0.021 | 0.487 |
| C2 | 0.912 | -0.743 | -0.144 |
| C3 | 0.882 | 0.778 | -0.134 |
| O4 | -1.467 | -0.114 | -0.192 |
| H5 | -0.310 | -0.031 | 1.572 |
| H6 | 1.621 | -1.249 | 0.498 |
| H7 | 0.703 | -1.225 | -1.090 |
| H8 | 1.565 | 1.305 | 0.521 |
| H9 | 0.663 | 1.264 | -1.078 |
| H10 | -1.869 | 0.762 | -0.141 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4931 | 1.5063 | 1.4115 | 1.0870 | 2.2242 | 2.1940 | 2.2352 | 2.2148 | 1.9192 | C2 | 1.4931 | 1.5214 | 2.4608 | 2.2228 | 1.0827 | 1.0828 | 2.2500 | 2.2274 | 3.1615 | C3 | 1.5063 | 1.5214 | 2.5129 | 2.2326 | 2.2490 | 2.2270 | 1.0834 | 1.0836 | 2.7504 | O4 | 1.4115 | 2.4608 | 2.5129 | 2.1111 | 3.3621 | 2.5978 | 3.4230 | 2.6869 | 0.9650 | H5 | 1.0870 | 2.2228 | 2.2326 | 2.1111 | 2.5230 | 3.0881 | 2.5313 | 3.1055 | 2.4478 | H6 | 2.2242 | 1.0827 | 2.2490 | 3.3621 | 2.5230 | 1.8353 | 2.5551 | 3.1175 | 4.0786 | H7 | 2.1940 | 1.0828 | 2.2270 | 2.5978 | 3.0881 | 1.8353 | 3.1211 | 2.4893 | 3.3856 | H8 | 2.2352 | 2.2500 | 1.0834 | 3.4230 | 2.5313 | 2.5551 | 3.1211 | 1.8360 | 3.5392 | H9 | 2.2148 | 2.2274 | 1.0836 | 2.6869 | 3.1055 | 3.1175 | 2.4893 | 1.8360 | 2.7459 | H10 | 1.9192 | 3.1615 | 2.7504 | 0.9650 | 2.4478 | 4.0786 | 3.3856 | 3.5392 | 2.7459 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.949 | C1 | C2 | H6 | 118.556 | |
| C1 | C2 | H7 | 115.888 | C1 | C3 | C2 | 59.094 | |
| C1 | C3 | H8 | 118.427 | C1 | C3 | H9 | 116.616 | |
| C1 | O4 | H10 | 106.198 | C2 | C1 | C3 | 60.957 | |
| C2 | C1 | O4 | 115.794 | C2 | C1 | H5 | 118.121 | |
| C2 | C3 | H8 | 118.522 | C2 | C3 | H9 | 116.525 | |
| C3 | C1 | O4 | 118.881 | C3 | C1 | H5 | 117.940 | |
| C3 | C2 | H6 | 118.487 | C3 | C2 | H7 | 116.550 | |
| O4 | C1 | H5 | 114.708 | H6 | C2 | H7 | 115.883 | |
| H8 | C3 | H9 | 115.825 |