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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 | -340.412186 |
| Energy at 298.15K | |
| HF Energy | -339.467644 |
| Nuclear repulsion energy | 232.668530 |
| 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 | 3461 | 3218 | 0.45 | |||
| 2 | A1 | 2042 | 1899 | 793.70 | |||
| 3 | A1 | 1797 | 1671 | 4.56 | |||
| 4 | A1 | 1281 | 1191 | 197.36 | |||
| 5 | A1 | 1199 | 1115 | 18.93 | |||
| 6 | A1 | 984 | 915 | 27.19 | |||
| 7 | A1 | 788 | 732 | 4.91 | |||
| 8 | A2 | 934 | 868 | 0.00 | |||
| 9 | A2 | 612 | 569 | 0.00 | |||
| 10 | B1 | 864 | 803 | 5.96 | |||
| 11 | B1 | 799 | 743 | 94.15 | |||
| 12 | B1 | 248 | 231 | 0.74 | |||
| 13 | B2 | 3433 | 3192 | 13.67 | |||
| 14 | B2 | 1470 | 1367 | 51.64 | |||
| 15 | B2 | 1196 | 1112 | 131.67 | |||
| 16 | B2 | 1149 | 1068 | 2.30 | |||
| 17 | B2 | 957 | 890 | 3.05 | |||
| 18 | B2 | 568 | 528 | 0.03 |
| A | B | C |
|---|---|---|
| 0.32331 | 0.14331 | 0.09930 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.772 |
| O2 | 0.000 | 0.000 | 1.945 |
| O3 | 0.000 | 1.089 | -0.016 |
| O4 | 0.000 | -1.089 | -0.016 |
| C5 | 0.000 | 0.656 | -1.314 |
| C6 | 0.000 | -0.656 | -1.314 |
| H7 | 0.000 | 1.387 | -2.086 |
| H8 | 0.000 | -1.387 | -2.086 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1725 | 1.3444 | 1.3444 | 2.1864 | 2.1864 | 3.1766 | 3.1766 | O2 | 1.1725 | 2.2429 | 2.2429 | 3.3235 | 3.3235 | 4.2622 | 4.2622 | O3 | 1.3444 | 2.2429 | 2.1781 | 1.3679 | 2.1743 | 2.0908 | 3.2271 | O4 | 1.3444 | 2.2429 | 2.1781 | 2.1743 | 1.3679 | 3.2271 | 2.0908 | C5 | 2.1864 | 3.3235 | 1.3679 | 2.1743 | 1.3114 | 1.0634 | 2.1838 | C6 | 2.1864 | 3.3235 | 2.1743 | 1.3679 | 1.3114 | 2.1838 | 1.0634 | H7 | 3.1766 | 4.2622 | 2.0908 | 3.2271 | 1.0634 | 2.1838 | 2.7742 | H8 | 3.1766 | 4.2622 | 3.2271 | 2.0908 | 2.1838 | 1.0634 | 2.7742 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.427 | C1 | O4 | C6 | 107.427 | |
| O2 | C1 | O3 | 125.896 | O2 | C1 | O4 | 125.896 | |
| O3 | C1 | O4 | 108.208 | O3 | C5 | C6 | 108.469 | |
| O3 | C5 | H7 | 118.078 | O4 | C6 | C5 | 108.469 | |
| O4 | C6 | H8 | 118.078 | C5 | C6 | H8 | 133.452 | |
| C6 | C5 | H7 | 133.452 |