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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 | -340.342912 |
| Energy at 298.15K | |
| HF Energy | -339.356013 |
| Nuclear repulsion energy | 227.168064 |
| 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 | 3338 | 3228 | ||||
| 2 | A1 | 1902 | 1839 | ||||
| 3 | A1 | 1652 | 1597 | ||||
| 4 | A1 | 1181 | 1141 | ||||
| 5 | A1 | 1106 | 1069 | ||||
| 6 | A1 | 868 | 839 | ||||
| 7 | A1 | 726 | 702 | ||||
| 8 | A2 | 774 | 749 | ||||
| 9 | A2 | 562 | 543 | ||||
| 10 | B1 | 763 | 738 | ||||
| 11 | B1 | 698 | 675 | ||||
| 12 | B1 | 236 | 228 | ||||
| 13 | B2 | 3312 | 3203 | ||||
| 14 | B2 | 1360 | 1315 | ||||
| 15 | B2 | 1094 | 1057 | ||||
| 16 | B2 | 1031 | 997 | ||||
| 17 | B2 | 889 | 859 | ||||
| 18 | B2 | 517 | 500 |
| A | B | C |
|---|---|---|
| 0.30414 | 0.13765 | 0.09476 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.788 |
| O2 | 0.000 | 0.000 | 1.988 |
| O3 | 0.000 | 1.124 | -0.022 |
| O4 | 0.000 | -1.124 | -0.022 |
| C5 | 0.000 | 0.675 | -1.336 |
| C6 | 0.000 | -0.675 | -1.336 |
| H7 | 0.000 | 1.424 | -2.126 |
| H8 | 0.000 | -1.424 | -2.126 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2006 | 1.3849 | 1.3849 | 2.2289 | 2.2289 | 3.2431 | 3.2431 | O2 | 1.2006 | 2.3029 | 2.3029 | 3.3926 | 3.3926 | 4.3538 | 4.3538 | O3 | 1.3849 | 2.3029 | 2.2474 | 1.3890 | 2.2282 | 2.1256 | 3.3043 | O4 | 1.3849 | 2.3029 | 2.2474 | 2.2282 | 1.3890 | 3.3043 | 2.1256 | C5 | 2.2289 | 3.3926 | 1.3890 | 2.2282 | 1.3507 | 1.0881 | 2.2429 | C6 | 2.2289 | 3.3926 | 2.2282 | 1.3890 | 1.3507 | 2.2429 | 1.0881 | H7 | 3.2431 | 4.3538 | 2.1256 | 3.3043 | 1.0881 | 2.2429 | 2.8479 | H8 | 3.2431 | 4.3538 | 3.3043 | 2.1256 | 2.2429 | 1.0881 | 2.8479 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 106.935 | C1 | O4 | C6 | 106.935 | |
| O2 | C1 | O3 | 125.768 | O2 | C1 | O4 | 125.768 | |
| O3 | C1 | O4 | 108.465 | O3 | C5 | C6 | 108.832 | |
| O3 | C5 | H7 | 117.697 | O4 | C6 | C5 | 108.832 | |
| O4 | C6 | H8 | 117.697 | C5 | C6 | H8 | 133.471 | |
| C6 | C5 | H7 | 133.471 |