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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 | -340.376834 |
| Energy at 298.15K | |
| HF Energy | -339.382515 |
| Nuclear repulsion energy | 227.510931 |
| 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 | 3367 | 3367 | 0.58 | |||
| 2 | A1 | 1874 | 1874 | 662.71 | |||
| 3 | A1 | 1644 | 1644 | 5.32 | |||
| 4 | A1 | 1183 | 1183 | 142.98 | |||
| 5 | A1 | 1108 | 1108 | 35.11 | |||
| 6 | A1 | 878 | 878 | 45.16 | |||
| 7 | A1 | 730 | 730 | 2.22 | |||
| 8 | A2 | 799 | 799 | 0.00 | |||
| 9 | A2 | 570 | 570 | 0.00 | |||
| 10 | B1 | 771 | 771 | 0.57 | |||
| 11 | B1 | 711 | 711 | 84.66 | |||
| 12 | B1 | 242 | 242 | 0.72 | |||
| 13 | B2 | 3341 | 3341 | 11.18 | |||
| 14 | B2 | 1351 | 1351 | 22.79 | |||
| 15 | B2 | 1090 | 1090 | 68.71 | |||
| 16 | B2 | 1034 | 1034 | 66.92 | |||
| 17 | B2 | 889 | 889 | 0.00 | |||
| 18 | B2 | 518 | 518 | 0.01 |
| A | B | C |
|---|---|---|
| 0.30699 | 0.13748 | 0.09495 |
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 | 1.990 |
| O3 | 0.000 | 1.118 | -0.022 |
| O4 | 0.000 | -1.118 | -0.022 |
| C5 | 0.000 | 0.674 | -1.338 |
| C6 | 0.000 | -0.674 | -1.338 |
| H7 | 0.000 | 1.418 | -2.123 |
| H8 | 0.000 | -1.418 | -2.123 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2015 | 1.3805 | 1.3805 | 2.2301 | 2.2301 | 3.2383 | 3.2383 | O2 | 1.2015 | 2.3014 | 2.3014 | 3.3949 | 3.3949 | 4.3504 | 4.3504 | O3 | 1.3805 | 2.3014 | 2.2356 | 1.3887 | 2.2227 | 2.1225 | 3.2933 | O4 | 1.3805 | 2.3014 | 2.2356 | 2.2227 | 1.3887 | 3.2933 | 2.1225 | C5 | 2.2301 | 3.3949 | 1.3887 | 2.2227 | 1.3471 | 1.0822 | 2.2342 | C6 | 2.2301 | 3.3949 | 2.2227 | 1.3887 | 1.3471 | 2.2342 | 1.0822 | H7 | 3.2383 | 4.3504 | 2.1225 | 3.2933 | 1.0822 | 2.2342 | 2.8362 | H8 | 3.2383 | 4.3504 | 3.2933 | 2.1225 | 2.2342 | 1.0822 | 2.8362 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.277 | C1 | O4 | C6 | 107.277 | |
| O2 | C1 | O3 | 125.934 | O2 | C1 | O4 | 125.934 | |
| O3 | C1 | O4 | 108.132 | O3 | C5 | C6 | 108.657 | |
| O3 | C5 | H7 | 117.873 | O4 | C6 | C5 | 108.657 | |
| O4 | C6 | H8 | 117.873 | C5 | C6 | H8 | 133.471 | |
| C6 | C5 | H7 | 133.471 |