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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 | -230.395814 |
| Energy at 298.15K | -230.403176 |
| HF Energy | -229.788737 |
| Nuclear repulsion energy | 175.194173 |
| 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 | 3387 | 3129 | 8.50 | |||
| 2 | A | 3361 | 3105 | 1.27 | |||
| 3 | A | 3253 | 3005 | 38.02 | |||
| 4 | A | 3208 | 2964 | 30.84 | |||
| 5 | A | 3178 | 2936 | 38.46 | |||
| 6 | A | 3158 | 2917 | 39.08 | |||
| 7 | A | 1803 | 1665 | 55.59 | |||
| 8 | A | 1621 | 1497 | 0.12 | |||
| 9 | A | 1596 | 1474 | 0.20 | |||
| 10 | A | 1498 | 1383 | 4.36 | |||
| 11 | A | 1416 | 1308 | 5.11 | |||
| 12 | A | 1390 | 1284 | 6.49 | |||
| 13 | A | 1320 | 1220 | 7.68 | |||
| 14 | A | 1286 | 1188 | 19.05 | |||
| 15 | A | 1242 | 1148 | 70.74 | |||
| 16 | A | 1169 | 1080 | 46.41 | |||
| 17 | A | 1145 | 1058 | 5.50 | |||
| 18 | A | 1077 | 995 | 13.98 | |||
| 19 | A | 1009 | 932 | 31.94 | |||
| 20 | A | 991 | 916 | 21.64 | |||
| 21 | A | 977 | 903 | 1.77 | |||
| 22 | A | 901 | 832 | 4.27 | |||
| 23 | A | 877 | 810 | 6.84 | |||
| 24 | A | 778 | 718 | 36.56 | |||
| 25 | A | 715 | 661 | 1.54 | |||
| 26 | A | 472 | 436 | 24.08 | |||
| 27 | A | 126 | 116 | 2.50 |
| A | B | C |
|---|---|---|
| 0.27281 | 0.26355 | 0.14203 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| H1 | 1.130 | 2.014 | 0.107 |
| C2 | 0.618 | 1.069 | 0.053 |
| H3 | 2.231 | -0.396 | 0.031 |
| C4 | 1.189 | -0.123 | 0.011 |
| O5 | 0.329 | -1.176 | -0.088 |
| H6 | -1.235 | 1.224 | -1.050 |
| H7 | -1.445 | 1.417 | 0.683 |
| C8 | -0.873 | 0.886 | -0.077 |
| H9 | -1.645 | -1.115 | -0.633 |
| H10 | -1.323 | -0.902 | 1.095 |
| C11 | -0.991 | -0.638 | 0.091 |
| H1 | C2 | H3 | C4 | O5 | H6 | H7 | C8 | H9 | H10 | C11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| H1 | 1.0759 | 2.6504 | 2.1397 | 3.2941 | 2.7482 | 2.7053 | 2.3058 | 4.2466 | 3.9361 | 3.3957 | C2 | 1.0759 | 2.1793 | 1.3227 | 2.2676 | 2.1619 | 2.1848 | 1.5078 | 3.2186 | 2.9557 | 2.3461 | H3 | 2.6504 | 2.1793 | 1.0771 | 2.0594 | 3.9760 | 4.1505 | 3.3606 | 3.9978 | 3.7447 | 3.2321 | C4 | 2.1397 | 1.3227 | 1.0771 | 1.3631 | 2.9697 | 3.1247 | 2.2981 | 3.0711 | 2.8451 | 2.2420 | O5 | 3.2941 | 2.2676 | 2.0594 | 1.3631 | 3.0220 | 3.2346 | 2.3869 | 2.0488 | 2.0503 | 1.4366 | H6 | 2.7482 | 2.1619 | 3.9760 | 2.9697 | 3.0220 | 1.7568 | 1.0918 | 2.4112 | 3.0213 | 2.1978 | H7 | 2.7053 | 2.1848 | 4.1505 | 3.1247 | 3.2346 | 1.7568 | 1.0893 | 2.8605 | 2.3577 | 2.1862 | C8 | 2.3058 | 1.5078 | 3.3606 | 2.2981 | 2.3869 | 1.0918 | 1.0893 | 2.2158 | 2.1846 | 1.5382 | H9 | 4.2466 | 3.2186 | 3.9978 | 3.0711 | 2.0488 | 2.4112 | 2.8605 | 2.2158 | 1.7707 | 1.0858 | H10 | 3.9361 | 2.9557 | 3.7447 | 2.8451 | 2.0503 | 3.0213 | 2.3577 | 2.1846 | 1.7707 | 1.0897 | C11 | 3.3957 | 2.3461 | 3.2321 | 2.2420 | 1.4366 | 2.1978 | 2.1862 | 1.5382 | 1.0858 | 1.0897 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| H1 | C2 | C4 | 125.964 | H1 | C2 | C8 | 125.538 | |
| C2 | C4 | H3 | 130.213 | C2 | C4 | O5 | 115.178 | |
| C2 | C8 | H6 | 111.531 | C2 | C8 | H7 | 113.572 | |
| C2 | C8 | C11 | 100.745 | H3 | C4 | O5 | 114.605 | |
| C4 | C2 | C8 | 108.390 | C4 | O5 | C11 | 106.386 | |
| O5 | C11 | C8 | 106.667 | O5 | C11 | H9 | 107.818 | |
| O5 | C11 | H10 | 107.710 | H6 | C8 | H7 | 107.309 | |
| H6 | C8 | C11 | 112.258 | H7 | C8 | C11 | 111.474 | |
| C8 | C11 | H9 | 114.107 | C8 | C11 | H10 | 111.318 | |
| H9 | C11 | H10 | 108.954 |