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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 | -65.054911 |
| Energy at 298.15K | |
| HF Energy | -64.482812 |
| Nuclear repulsion energy | 114.216956 |
| 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 | 3344 | 3231 | 0.85 | |||
| 2 | A1 | 1713 | 1655 | 499.54 | |||
| 3 | A1 | 1565 | 1512 | 0.19 | |||
| 4 | A1 | 1138 | 1100 | 81.50 | |||
| 5 | A1 | 1014 | 980 | 91.86 | |||
| 6 | A1 | 766 | 740 | 55.59 | |||
| 7 | A1 | 674 | 652 | 0.47 | |||
| 8 | A2 | 732 | 707 | 0.00 | |||
| 9 | A2 | 515 | 498 | 0.00 | |||
| 10 | B1 | 709 | 685 | 58.70 | |||
| 11 | B1 | 649 | 627 | 70.56 | |||
| 12 | B1 | 226 | 218 | 4.19 | |||
| 13 | B2 | 3306 | 3195 | 5.07 | |||
| 14 | B2 | 1285 | 1241 | 5.12 | |||
| 15 | B2 | 1002 | 968 | 38.20 | |||
| 16 | B2 | 905 | 874 | 98.89 | |||
| 17 | B2 | 812 | 785 | 29.99 | |||
| 18 | B2 | 465 | 450 | 0.14 |
| A | B | C |
|---|---|---|
| 0.28432 | 0.12628 | 0.08744 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.833 |
| O2 | 0.000 | 0.000 | 2.075 |
| O3 | 0.000 | 1.166 | -0.029 |
| O4 | 0.000 | -1.166 | -0.029 |
| C5 | 0.000 | 0.694 | -1.399 |
| C6 | 0.000 | -0.694 | -1.399 |
| H7 | 0.000 | 1.454 | -2.176 |
| H8 | 0.000 | -1.454 | -2.176 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2423 | 1.4495 | 1.4495 | 2.3367 | 2.3367 | 3.3420 | 3.3420 | O2 | 1.2423 | 2.4051 | 2.4051 | 3.5423 | 3.5423 | 4.4932 | 4.4932 | O3 | 1.4495 | 2.4051 | 2.3316 | 1.4490 | 2.3097 | 2.1670 | 3.3878 | O4 | 1.4495 | 2.4051 | 2.3316 | 2.3097 | 1.4490 | 3.3878 | 2.1670 | C5 | 2.3367 | 3.5423 | 1.4490 | 2.3097 | 1.3876 | 1.0877 | 2.2845 | C6 | 2.3367 | 3.5423 | 2.3097 | 1.4490 | 1.3876 | 2.2845 | 1.0877 | H7 | 3.3420 | 4.4932 | 2.1670 | 3.3878 | 1.0877 | 2.2845 | 2.9085 | H8 | 3.3420 | 4.4932 | 3.3878 | 2.1670 | 2.2845 | 1.0877 | 2.9085 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.449 | C1 | O4 | C6 | 107.449 | |
| O2 | C1 | O3 | 126.460 | O2 | C1 | O4 | 126.460 | |
| O3 | C1 | O4 | 107.080 | O3 | C5 | C6 | 109.011 | |
| O3 | C5 | H7 | 116.631 | O4 | C6 | C5 | 109.011 | |
| O4 | C6 | H8 | 116.631 | C5 | C6 | H8 | 134.358 | |
| C6 | C5 | H7 | 134.358 |