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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 | -153.988949 |
| Energy at 298.15K | -153.993954 |
| HF Energy | -153.481833 |
| Nuclear repulsion energy | 74.437485 |
| 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 | 3882 | 3744 | 56.15 | |||
| 2 | A | 3165 | 3053 | 42.25 | |||
| 3 | A | 3139 | 3028 | 8.34 | |||
| 4 | A | 3094 | 2984 | 17.93 | |||
| 5 | A | 3010 | 2903 | 29.63 | |||
| 6 | A | 1485 | 1432 | 3.69 | |||
| 7 | A | 1466 | 1414 | 15.12 | |||
| 8 | A | 1458 | 1407 | 8.20 | |||
| 9 | A | 1387 | 1338 | 0.55 | |||
| 10 | A | 1297 | 1251 | 125.16 | |||
| 11 | A | 1208 | 1165 | 48.37 | |||
| 12 | A | 1072 | 1034 | 20.55 | |||
| 13 | A | 1027 | 990 | 4.49 | |||
| 14 | A | 932 | 899 | 13.04 | |||
| 15 | A | 624 | 602 | 14.61 | |||
| 16 | A | 410 | 395 | 8.87 | |||
| 17 | A | 373 | 360 | 118.38 | |||
| 18 | A | 187 | 180 | 4.48 |
| A | B | C |
|---|---|---|
| 1.50016 | 0.31198 | 0.27344 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.093 | 0.516 | -0.109 |
| C2 | 1.235 | -0.168 | 0.012 |
| O3 | -1.172 | -0.344 | 0.024 |
| H4 | -0.234 | 1.534 | 0.274 |
| H5 | 1.298 | -1.013 | -0.693 |
| H6 | 2.048 | 0.542 | -0.213 |
| H7 | 1.399 | -0.569 | 1.033 |
| H8 | -1.987 | 0.167 | -0.015 |
| C1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.4982 | 1.3860 | 1.0976 | 2.1480 | 2.1431 | 2.1694 | 1.9284 | C2 | 1.4982 | 2.4132 | 2.2632 | 1.1035 | 1.1020 | 1.1090 | 3.2395 | O3 | 1.3860 | 2.4132 | 2.1142 | 2.6579 | 3.3475 | 2.7706 | 0.9628 | H4 | 1.0976 | 2.2632 | 2.1142 | 3.1263 | 2.5352 | 2.7685 | 2.2424 | H5 | 2.1480 | 1.1035 | 2.6579 | 3.1263 | 1.7918 | 1.7859 | 3.5561 | H6 | 2.1431 | 1.1020 | 3.3475 | 2.5352 | 1.7918 | 1.7912 | 4.0569 | H7 | 2.1694 | 1.1090 | 2.7706 | 2.7685 | 1.7859 | 1.7912 | 3.6200 | H8 | 1.9284 | 3.2395 | 0.9628 | 2.2424 | 3.5561 | 4.0569 | 3.6200 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | H5 | 110.384 | C1 | C2 | H6 | 110.084 | |
| C1 | C2 | H7 | 111.761 | C1 | O3 | H8 | 109.046 | |
| C2 | C1 | O3 | 113.535 | C2 | C1 | H4 | 120.573 | |
| O3 | C1 | H4 | 116.228 | H5 | C2 | H6 | 108.668 | |
| H5 | C2 | H7 | 107.640 | H6 | C2 | H7 | 108.207 |