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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 | -153.913205 |
| Energy at 298.15K | -153.918289 |
| HF Energy | -153.464445 |
| Nuclear repulsion energy | 75.041465 |
| 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 | 3907 | 3659 | 46.37 | |||
| 2 | A | 3239 | 3034 | 31.37 | |||
| 3 | A | 3215 | 3011 | 32.41 | |||
| 4 | A | 3191 | 2989 | 18.89 | |||
| 5 | A | 3099 | 2903 | 22.93 | |||
| 6 | A | 1556 | 1457 | 1.39 | |||
| 7 | A | 1531 | 1434 | 7.01 | |||
| 8 | A | 1505 | 1409 | 23.20 | |||
| 9 | A | 1440 | 1349 | 1.14 | |||
| 10 | A | 1312 | 1229 | 120.94 | |||
| 11 | A | 1241 | 1163 | 39.35 | |||
| 12 | A | 1096 | 1027 | 20.16 | |||
| 13 | A | 1077 | 1008 | 21.39 | |||
| 14 | A | 962 | 901 | 10.47 | |||
| 15 | A | 693 | 649 | 13.60 | |||
| 16 | A | 421 | 394 | 11.67 | |||
| 17 | A | 379 | 355 | 139.27 | |||
| 18 | A | 199 | 187 | 3.91 |
| A | B | C |
|---|---|---|
| 1.51457 | 0.31826 | 0.27857 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.090 | 0.517 | -0.115 |
| C2 | 1.222 | -0.167 | 0.013 |
| O3 | -1.161 | -0.343 | 0.025 |
| H4 | -0.220 | 1.515 | 0.293 |
| H5 | 1.270 | -1.015 | -0.669 |
| H6 | 2.032 | 0.518 | -0.227 |
| H7 | 1.387 | -0.549 | 1.026 |
| H8 | -1.972 | 0.176 | -0.014 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4855 | 1.3804 | 1.0858 | 2.1224 | 2.1250 | 2.1494 | 1.9150 | C2 | 1.4855 | 2.3889 | 2.2331 | 1.0892 | 1.0882 | 1.0944 | 3.2121 | O3 | 1.3804 | 2.3889 | 2.0999 | 2.6154 | 3.3162 | 2.7447 | 0.9637 | H4 | 1.0858 | 2.2331 | 2.0999 | 3.0897 | 2.5166 | 2.7161 | 2.2268 | H5 | 2.1224 | 1.0892 | 2.6154 | 3.0897 | 1.7685 | 1.7614 | 3.5149 | H6 | 2.1250 | 1.0882 | 3.3162 | 2.5166 | 1.7685 | 1.7676 | 4.0239 | H7 | 2.1494 | 1.0944 | 2.7447 | 2.7161 | 1.7614 | 1.7676 | 3.5900 | H8 | 1.9150 | 3.2121 | 0.9637 | 2.2268 | 3.5149 | 4.0239 | 3.5900 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.093 | C1 | C2 | H6 | 110.360 | |
| C1 | C2 | H7 | 111.953 | C1 | O3 | H8 | 108.252 | |
| C2 | C1 | O3 | 112.887 | C2 | C1 | H4 | 119.759 | |
| O3 | C1 | H4 | 116.232 | H5 | C2 | H6 | 108.625 | |
| H5 | C2 | H7 | 107.540 | H6 | C2 | H7 | 108.162 |