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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 | -192.793586 |
| Energy at 298.15K | -192.800562 |
| HF Energy | -191.984102 |
| Nuclear repulsion energy | 124.301889 |
| 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 | 3832 | 3635 | ||||
| 2 | A | 3250 | 3083 | ||||
| 3 | A | 3234 | 3068 | ||||
| 4 | A | 3156 | 2994 | ||||
| 5 | A | 3146 | 2984 | ||||
| 6 | A | 3136 | 2975 | ||||
| 7 | A | 1515 | 1437 | ||||
| 8 | A | 1459 | 1384 | ||||
| 9 | A | 1422 | 1349 | ||||
| 10 | A | 1315 | 1247 | ||||
| 11 | A | 1238 | 1174 | ||||
| 12 | A | 1198 | 1137 | ||||
| 13 | A | 1194 | 1133 | ||||
| 14 | A | 1134 | 1076 | ||||
| 15 | A | 1069 | 1014 | ||||
| 16 | A | 1048 | 994 | ||||
| 17 | A | 994 | 943 | ||||
| 18 | A | 939 | 890 | ||||
| 19 | A | 837 | 794 | ||||
| 20 | A | 819 | 777 | ||||
| 21 | A | 755 | 716 | ||||
| 22 | A | 408 | 387 | ||||
| 23 | A | 403 | 383 | ||||
| 24 | A | 317 | 301 |
| A | B | C |
|---|---|---|
| 0.55679 | 0.23090 | 0.19891 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.236 | -0.017 | 0.486 |
| C2 | 0.910 | -0.744 | -0.140 |
| C3 | 0.882 | 0.777 | -0.136 |
| O4 | -1.460 | -0.113 | -0.195 |
| H5 | -0.309 | -0.023 | 1.569 |
| H6 | 1.615 | -1.250 | 0.505 |
| H7 | 0.699 | -1.231 | -1.082 |
| H8 | 1.567 | 1.304 | 0.514 |
| H9 | 0.665 | 1.259 | -1.080 |
| H10 | -1.894 | 0.742 | -0.121 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4943 | 1.5061 | 1.4037 | 1.0854 | 2.2246 | 2.1919 | 2.2356 | 2.2116 | 1.9213 | C2 | 1.4943 | 1.5212 | 2.4529 | 2.2188 | 1.0812 | 1.0812 | 2.2483 | 2.2263 | 3.1732 | C3 | 1.5061 | 1.5212 | 2.5064 | 2.2286 | 2.2488 | 2.2267 | 1.0817 | 1.0818 | 2.7766 | O4 | 1.4037 | 2.4529 | 2.5064 | 2.1080 | 3.3525 | 2.5876 | 3.4169 | 2.6795 | 0.9617 | H5 | 1.0854 | 2.2188 | 2.2286 | 2.1080 | 2.5180 | 3.0819 | 2.5285 | 3.0996 | 2.4393 | H6 | 2.2246 | 1.0812 | 2.2488 | 3.3525 | 2.5180 | 1.8321 | 2.5548 | 3.1162 | 4.0833 | H7 | 2.1919 | 1.0812 | 2.2267 | 2.5876 | 3.0819 | 1.8321 | 3.1188 | 2.4900 | 3.3968 | H8 | 2.2356 | 2.2483 | 1.0817 | 3.4169 | 2.5285 | 2.5548 | 3.1188 | 1.8325 | 3.5635 | H9 | 2.2116 | 2.2263 | 1.0818 | 2.6795 | 3.0996 | 3.1162 | 2.4900 | 1.8325 | 2.7813 | H10 | 1.9213 | 3.1732 | 2.7766 | 0.9617 | 2.4393 | 4.0833 | 3.3968 | 3.5635 | 2.7813 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.921 | C1 | C2 | H6 | 118.608 | |
| C1 | C2 | H7 | 115.726 | C1 | C3 | C2 | 59.153 | |
| C1 | C3 | H8 | 118.594 | C1 | C3 | H9 | 116.472 | |
| C1 | O4 | H10 | 107.149 | C2 | C1 | C3 | 60.926 | |
| C2 | C1 | O4 | 115.613 | C2 | C1 | H5 | 117.784 | |
| C2 | C3 | H8 | 118.501 | C2 | C3 | H9 | 116.568 | |
| C3 | C1 | O4 | 118.896 | C3 | C1 | H5 | 117.707 | |
| C3 | C2 | H6 | 118.593 | C3 | C2 | H7 | 116.648 | |
| O4 | C1 | H5 | 115.156 | H6 | C2 | H7 | 115.832 | |
| H8 | C3 | H9 | 115.777 |