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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 | -378.552672 |
| Energy at 298.15K | -378.555910 |
| HF Energy | -377.316501 |
| Nuclear repulsion energy | 274.724337 |
| 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 | 3304 | 3134 | 0.78 | |||
| 2 | A1 | 1901 | 1803 | 42.29 | |||
| 3 | A1 | 1639 | 1554 | 3.26 | |||
| 4 | A1 | 1287 | 1221 | 163.12 | |||
| 5 | A1 | 1076 | 1021 | 21.94 | |||
| 6 | A1 | 884 | 839 | 5.75 | |||
| 7 | A1 | 634 | 601 | 0.59 | |||
| 8 | A1 | 405 | 385 | 9.65 | |||
| 9 | A2 | 948 | 899 | 0.00 | |||
| 10 | A2 | 757 | 718 | 0.00 | |||
| 11 | A2 | 238 | 226 | 0.00 | |||
| 12 | B1 | 849 | 806 | 72.16 | |||
| 13 | B1 | 638 | 605 | 0.01 | |||
| 14 | B1 | 160 | 152 | 1.93 | |||
| 15 | B2 | 3282 | 3113 | 1.06 | |||
| 16 | B2 | 1847 | 1752 | 451.29 | |||
| 17 | B2 | 1336 | 1267 | 0.20 | |||
| 18 | B2 | 1072 | 1017 | 94.77 | |||
| 19 | B2 | 923 | 876 | 151.44 | |||
| 20 | B2 | 705 | 668 | 37.90 | |||
| 21 | B2 | 560 | 531 | 6.66 |
| A | B | C |
|---|---|---|
| 0.22859 | 0.08194 | 0.06032 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| O1 | 0.000 | 0.000 | 0.972 |
| C2 | 0.000 | 1.128 | 0.160 |
| C3 | 0.000 | -1.128 | 0.160 |
| O4 | 0.000 | 2.241 | 0.598 |
| O5 | 0.000 | -2.241 | 0.598 |
| C6 | 0.000 | 0.670 | -1.258 |
| C7 | 0.000 | -0.670 | -1.258 |
| H8 | 0.000 | 1.363 | -2.088 |
| H9 | 0.000 | -1.363 | -2.088 |
| O1 | C2 | C3 | O4 | O5 | C6 | C7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| O1 | 1.3897 | 1.3897 | 2.2720 | 2.2720 | 2.3279 | 2.3279 | 3.3492 | 3.3492 | C2 | 1.3897 | 2.2565 | 1.1958 | 3.3976 | 1.4906 | 2.2899 | 2.2604 | 3.3554 | C3 | 1.3897 | 2.2565 | 3.3976 | 1.1958 | 2.2899 | 1.4906 | 3.3554 | 2.2604 | O4 | 2.2720 | 1.1958 | 3.3976 | 4.4822 | 2.4319 | 3.4520 | 2.8258 | 4.4945 | O5 | 2.2720 | 3.3976 | 1.1958 | 4.4822 | 3.4520 | 2.4319 | 4.4945 | 2.8258 | C6 | 2.3279 | 1.4906 | 2.2899 | 2.4319 | 3.4520 | 1.3392 | 1.0812 | 2.1952 | C7 | 2.3279 | 2.2899 | 1.4906 | 3.4520 | 2.4319 | 1.3392 | 2.1952 | 1.0812 | H8 | 3.3492 | 2.2604 | 3.3554 | 2.8258 | 4.4945 | 1.0812 | 2.1952 | 2.7252 | H9 | 3.3492 | 3.3554 | 2.2604 | 4.4945 | 2.8258 | 2.1952 | 1.0812 | 2.7252 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| O1 | C2 | O4 | 122.813 | O1 | C2 | C6 | 107.799 | |
| O1 | C3 | O5 | 122.813 | O1 | C3 | C7 | 107.799 | |
| C2 | O1 | C3 | 108.562 | C2 | C6 | C7 | 107.920 | |
| C2 | C6 | H8 | 122.217 | C3 | C7 | C6 | 107.920 | |
| C3 | C7 | H9 | 122.217 | O4 | C2 | C6 | 129.388 | |
| O5 | C3 | C7 | 129.388 | C6 | C7 | H9 | 129.863 | |
| C7 | C6 | H8 | 129.863 |