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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 | CS | 2A' |
| hartrees | |
|---|---|
| Energy at 0K | -153.942515 |
| Energy at 298.15K | |
| HF Energy | -153.471920 |
| Nuclear repulsion energy | 73.603522 |
| 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' | 3161 | 3024 | 22.91 | |||
| 2 | A' | 3073 | 2940 | 12.81 | |||
| 3 | A' | 3011 | 2880 | 26.31 | |||
| 4 | A' | 1500 | 1435 | 3.87 | |||
| 5 | A' | 1439 | 1377 | 25.38 | |||
| 6 | A' | 1413 | 1352 | 5.17 | |||
| 7 | A' | 1385 | 1325 | 4.44 | |||
| 8 | A' | 1116 | 1068 | 10.39 | |||
| 9 | A' | 1103 | 1056 | 12.41 | |||
| 10 | A' | 911 | 871 | 0.57 | |||
| 11 | A' | 427 | 408 | 5.43 | |||
| 12 | A" | 3169 | 3032 | 23.41 | |||
| 13 | A" | 3050 | 2918 | 14.27 | |||
| 14 | A" | 1486 | 1422 | 3.20 | |||
| 15 | A" | 1265 | 1210 | 0.64 | |||
| 16 | A" | 860 | 823 | 0.04 | |||
| 17 | A" | 252 | 241 | 4.12 | |||
| 18 | A" | 357i | 342i | 29.12 |
| A | B | C |
|---|---|---|
| 1.28233 | 0.31726 | 0.28136 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.053 | -0.582 | 0.000 |
| C2 | 0.000 | 0.526 | 0.000 |
| O3 | -1.311 | 0.068 | 0.000 |
| H4 | 2.072 | -0.156 | 0.000 |
| H5 | 0.940 | -1.219 | 0.894 |
| H6 | 0.940 | -1.219 | -0.894 |
| H7 | 0.110 | 1.193 | 0.883 |
| H8 | 0.110 | 1.193 | -0.883 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5287 | 2.4521 | 1.1050 | 1.1039 | 1.1039 | 2.1953 | 2.1953 | C2 | 1.5287 | 1.3890 | 2.1816 | 2.1747 | 2.1747 | 1.1121 | 1.1121 | O3 | 2.4521 | 1.3890 | 3.3911 | 2.7431 | 2.7431 | 2.0166 | 2.0166 | H4 | 1.1050 | 2.1816 | 3.3911 | 1.7927 | 1.7927 | 2.5393 | 2.5393 | H5 | 1.1039 | 2.1747 | 2.7431 | 1.7927 | 1.7884 | 2.5510 | 3.1090 | H6 | 1.1039 | 2.1747 | 2.7431 | 1.7927 | 1.7884 | 3.1090 | 2.5510 | H7 | 2.1953 | 1.1121 | 2.0166 | 2.5393 | 2.5510 | 3.1090 | 1.7659 | H8 | 2.1953 | 1.1121 | 2.0166 | 2.5393 | 3.1090 | 2.5510 | 1.7659 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | O3 | 114.290 | C1 | C2 | H7 | 111.492 | |
| C1 | C2 | H8 | 111.492 | C2 | C1 | H4 | 110.839 | |
| C2 | C1 | H5 | 110.354 | C2 | C1 | H6 | 110.354 | |
| O3 | C2 | H7 | 106.950 | O3 | C2 | H8 | 106.950 | |
| H4 | C1 | H5 | 108.506 | H4 | C1 | H6 | 108.506 | |
| H5 | C1 | H6 | 108.207 | H7 | C2 | H8 | 105.113 |