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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -340.277262 |
| Energy at 298.15K | |
| HF Energy | -339.339169 |
| Nuclear repulsion energy | 229.603188 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3431 | 3431 | 0.06 | |||
| 2 | A1 | 2013 | 2013 | 655.01 | |||
| 3 | A1 | 1743 | 1743 | 1.56 | |||
| 4 | A1 | 1240 | 1240 | 153.62 | |||
| 5 | A1 | 1164 | 1164 | 26.82 | |||
| 6 | A1 | 942 | 942 | 28.93 | |||
| 7 | A1 | 760 | 760 | 3.84 | |||
| 8 | A2 | 808 | 808 | 0.00 | |||
| 9 | A2 | 562 | 562 | 0.00 | |||
| 10 | B1 | 800 | 800 | 6.52 | |||
| 11 | B1 | 733 | 733 | 82.37 | |||
| 12 | B1 | 242 | 242 | 1.47 | |||
| 13 | B2 | 3405 | 3405 | 7.80 | |||
| 14 | B2 | 1431 | 1431 | 40.87 | |||
| 15 | B2 | 1155 | 1155 | 134.13 | |||
| 16 | B2 | 1127 | 1127 | 6.96 | |||
| 17 | B2 | 925 | 925 | 2.46 | |||
| 18 | B2 | 540 | 540 | 0.18 |
| A | B | C |
|---|---|---|
| 0.31389 | 0.13975 | 0.09670 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.781 |
| O2 | 0.000 | 0.000 | 1.971 |
| O3 | 0.000 | 1.106 | -0.018 |
| O4 | 0.000 | -1.106 | -0.018 |
| C5 | 0.000 | 0.665 | -1.330 |
| C6 | 0.000 | -0.665 | -1.330 |
| H7 | 0.000 | 1.405 | -2.103 |
| H8 | 0.000 | -1.405 | -2.103 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1894 | 1.3645 | 1.3645 | 2.2136 | 2.2136 | 3.2082 | 3.2082 | O2 | 1.1894 | 2.2755 | 2.2755 | 3.3671 | 3.3671 | 4.3091 | 4.3091 | O3 | 1.3645 | 2.2755 | 2.2117 | 1.3841 | 2.2037 | 2.1061 | 3.2636 | O4 | 1.3645 | 2.2755 | 2.2117 | 2.2037 | 1.3841 | 3.2636 | 2.1061 | C5 | 2.2136 | 3.3671 | 1.3841 | 2.2037 | 1.3296 | 1.0702 | 2.2095 | C6 | 2.2136 | 3.3671 | 2.2037 | 1.3841 | 1.3296 | 2.2095 | 1.0702 | H7 | 3.2082 | 4.3091 | 2.1061 | 3.2636 | 1.0702 | 2.2095 | 2.8103 | H8 | 3.2082 | 4.3091 | 3.2636 | 2.1061 | 2.2095 | 1.0702 | 2.8103 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.281 | C1 | O4 | C6 | 107.281 | |
| O2 | C1 | O3 | 125.862 | O2 | C1 | O4 | 125.862 | |
| O3 | C1 | O4 | 108.276 | O3 | C5 | C6 | 108.581 | |
| O3 | C5 | H7 | 117.644 | O4 | C6 | C5 | 108.581 | |
| O4 | C6 | H8 | 117.644 | C5 | C6 | H8 | 133.775 | |
| C6 | C5 | H7 | 133.775 |