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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 | -340.271471 |
| Energy at 298.15K | |
| HF Energy | -339.343539 |
| Nuclear repulsion energy | 227.886779 |
| 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 | 3405 | 3203 | 0.51 | |||
| 2 | A1 | 1894 | 1782 | 661.15 | |||
| 3 | A1 | 1667 | 1568 | 3.27 | |||
| 4 | A1 | 1208 | 1136 | 147.79 | |||
| 5 | A1 | 1130 | 1063 | 36.52 | |||
| 6 | A1 | 891 | 838 | 42.01 | |||
| 7 | A1 | 733 | 689 | 2.02 | |||
| 8 | A2 | 764 | 718 | 0.00 | |||
| 9 | A2 | 544 | 512 | 0.00 | |||
| 10 | B1 | 751 | 707 | 0.64 | |||
| 11 | B1 | 697 | 655 | 99.97 | |||
| 12 | B1 | 233 | 219 | 1.25 | |||
| 13 | B2 | 3380 | 3180 | 12.11 | |||
| 14 | B2 | 1382 | 1300 | 24.25 | |||
| 15 | B2 | 1110 | 1044 | 64.20 | |||
| 16 | B2 | 1058 | 995 | 86.02 | |||
| 17 | B2 | 897 | 844 | 0.04 | |||
| 18 | B2 | 516 | 485 | 0.00 |
| A | B | C |
|---|---|---|
| 0.30905 | 0.13755 | 0.09518 |
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 | 1.991 |
| O3 | 0.000 | 1.115 | -0.024 |
| O4 | 0.000 | -1.115 | -0.024 |
| C5 | 0.000 | 0.670 | -1.337 |
| C6 | 0.000 | -0.670 | -1.337 |
| H7 | 0.000 | 1.412 | -2.112 |
| H8 | 0.000 | -1.412 | -2.112 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2031 | 1.3791 | 1.3791 | 2.2279 | 2.2279 | 3.2256 | 3.2256 | O2 | 1.2031 | 2.3027 | 2.3027 | 3.3947 | 3.3947 | 4.3394 | 4.3394 | O3 | 1.3791 | 2.3027 | 2.2298 | 1.3866 | 2.2156 | 2.1095 | 3.2783 | O4 | 1.3791 | 2.3027 | 2.2298 | 2.2156 | 1.3866 | 3.2783 | 2.1095 | C5 | 2.2279 | 3.3947 | 1.3866 | 2.2156 | 1.3393 | 1.0735 | 2.2214 | C6 | 2.2279 | 3.3947 | 2.2156 | 1.3866 | 1.3393 | 2.2214 | 1.0735 | H7 | 3.2256 | 4.3394 | 2.1095 | 3.2783 | 1.0735 | 2.2214 | 2.8243 | H8 | 3.2256 | 4.3394 | 3.2783 | 2.1095 | 2.2214 | 1.0735 | 2.8243 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.323 | C1 | O4 | C6 | 107.323 | |
| O2 | C1 | O3 | 126.055 | O2 | C1 | O4 | 126.055 | |
| O3 | C1 | O4 | 107.890 | O3 | C5 | C6 | 108.732 | |
| O3 | C5 | H7 | 117.504 | O4 | C6 | C5 | 108.732 | |
| O4 | C6 | H8 | 117.504 | C5 | C6 | H8 | 133.764 | |
| C6 | C5 | H7 | 133.764 |