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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 | -192.680810 |
| Energy at 298.15K | -192.687910 |
| HF Energy | -191.962226 |
| Nuclear repulsion energy | 124.544573 |
| 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 | 3894 | 3694 | 33.07 | |||
| 2 | A | 3303 | 3133 | 9.13 | |||
| 3 | A | 3287 | 3118 | 2.23 | |||
| 4 | A | 3197 | 3033 | 4.40 | |||
| 5 | A | 3187 | 3023 | 9.26 | |||
| 6 | A | 3176 | 3012 | 29.45 | |||
| 7 | A | 1535 | 1456 | 16.45 | |||
| 8 | A | 1473 | 1397 | 2.88 | |||
| 9 | A | 1441 | 1367 | 5.31 | |||
| 10 | A | 1331 | 1263 | 72.38 | |||
| 11 | A | 1264 | 1199 | 44.76 | |||
| 12 | A | 1217 | 1155 | 8.73 | |||
| 13 | A | 1216 | 1154 | 2.38 | |||
| 14 | A | 1150 | 1091 | 0.69 | |||
| 15 | A | 1084 | 1029 | 4.32 | |||
| 16 | A | 1070 | 1015 | 22.48 | |||
| 17 | A | 1018 | 966 | 11.24 | |||
| 18 | A | 959 | 909 | 26.56 | |||
| 19 | A | 859 | 815 | 9.28 | |||
| 20 | A | 841 | 798 | 6.46 | |||
| 21 | A | 779 | 739 | 3.36 | |||
| 22 | A | 426 | 404 | 42.69 | |||
| 23 | A | 417 | 396 | 3.22 | |||
| 24 | A | 365 | 346 | 88.69 |
| A | B | C |
|---|---|---|
| 0.55752 | 0.23236 | 0.20022 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.237 | -0.019 | 0.487 |
| C2 | 0.906 | -0.742 | -0.142 |
| C3 | 0.878 | 0.776 | -0.135 |
| O4 | -1.456 | -0.113 | -0.194 |
| H5 | -0.305 | -0.027 | 1.573 |
| H6 | 1.618 | -1.249 | 0.498 |
| H7 | 0.687 | -1.225 | -1.086 |
| H8 | 1.568 | 1.302 | 0.514 |
| H9 | 0.655 | 1.258 | -1.080 |
| H10 | -1.863 | 0.754 | -0.130 |
| C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4916 | 1.5040 | 1.3996 | 1.0881 | 2.2260 | 2.1866 | 2.2366 | 2.2091 | 1.9030 | C2 | 1.4916 | 1.5178 | 2.4451 | 2.2181 | 1.0830 | 1.0829 | 2.2460 | 2.2231 | 3.1472 | C3 | 1.5040 | 1.5178 | 2.4983 | 2.2279 | 2.2468 | 2.2233 | 1.0836 | 1.0836 | 2.7409 | O4 | 1.3996 | 2.4451 | 2.4983 | 2.1103 | 3.3495 | 2.5735 | 3.4127 | 2.6682 | 0.9599 | H5 | 1.0881 | 2.2181 | 2.2279 | 2.1103 | 2.5201 | 3.0803 | 2.5291 | 3.0999 | 2.4363 | H6 | 2.2260 | 1.0830 | 2.2468 | 3.3495 | 2.5201 | 1.8370 | 2.5515 | 3.1146 | 4.0649 | H7 | 2.1866 | 1.0829 | 2.2233 | 2.5735 | 3.0803 | 1.8370 | 3.1178 | 2.4834 | 3.3660 | H8 | 2.2366 | 2.2460 | 1.0836 | 3.4127 | 2.5291 | 2.5515 | 3.1178 | 1.8371 | 3.5332 | H9 | 2.2091 | 2.2231 | 1.0836 | 2.6682 | 3.0999 | 3.1146 | 2.4834 | 1.8371 | 2.7374 | H10 | 1.9030 | 3.1472 | 2.7409 | 0.9599 | 2.4363 | 4.0649 | 3.3660 | 3.5332 | 2.7374 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 59.962 | C1 | C2 | H6 | 118.815 | |
| C1 | C2 | H7 | 115.361 | C1 | C3 | C2 | 59.155 | |
| C1 | C3 | H8 | 118.716 | C1 | C3 | H9 | 116.294 | |
| C1 | O4 | H10 | 106.018 | C2 | C1 | C3 | 60.882 | |
| C2 | C1 | O4 | 115.458 | C2 | C1 | H5 | 117.737 | |
| C2 | C3 | H8 | 118.438 | C2 | C3 | H9 | 116.435 | |
| C3 | C1 | O4 | 118.681 | C3 | C1 | H5 | 117.617 | |
| C3 | C2 | H6 | 118.556 | C3 | C2 | H7 | 116.497 | |
| O4 | C1 | H5 | 115.486 | H6 | C2 | H7 | 116.025 | |
| H8 | C3 | H9 | 115.927 |