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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 | -340.462179 |
| Energy at 298.15K | |
| HF Energy | -339.371853 |
| Nuclear repulsion energy | 230.542055 |
| 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 | 3377 | 3199 | 0.36 | |||
| 2 | A1 | 2003 | 1898 | 640.62 | |||
| 3 | A1 | 1724 | 1633 | 2.19 | |||
| 4 | A1 | 1232 | 1167 | 161.20 | |||
| 5 | A1 | 1152 | 1091 | 18.76 | |||
| 6 | A1 | 940 | 890 | 27.68 | |||
| 7 | A1 | 762 | 721 | 3.68 | |||
| 8 | A2 | 830 | 787 | 0.00 | |||
| 9 | A2 | 580 | 549 | 0.00 | |||
| 10 | B1 | 826 | 782 | 9.50 | |||
| 11 | B1 | 748 | 709 | 71.24 | |||
| 12 | B1 | 242 | 229 | 1.13 | |||
| 13 | B2 | 3349 | 3172 | 10.59 | |||
| 14 | B2 | 1410 | 1336 | 39.42 | |||
| 15 | B2 | 1143 | 1083 | 120.88 | |||
| 16 | B2 | 1117 | 1058 | 0.77 | |||
| 17 | B2 | 924 | 875 | 2.37 | |||
| 18 | B2 | 545 | 516 | 0.11 |
| A | B | C |
|---|---|---|
| 0.31532 | 0.14131 | 0.09758 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.777 |
| O2 | 0.000 | 0.000 | 1.959 |
| O3 | 0.000 | 1.103 | -0.016 |
| O4 | 0.000 | -1.103 | -0.016 |
| C5 | 0.000 | 0.663 | -1.323 |
| C6 | 0.000 | -0.663 | -1.323 |
| H7 | 0.000 | 1.407 | -2.097 |
| H8 | 0.000 | -1.407 | -2.097 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1815 | 1.3586 | 1.3586 | 2.2024 | 2.2024 | 3.2002 | 3.2002 | O2 | 1.1815 | 2.2620 | 2.2620 | 3.3481 | 3.3481 | 4.2929 | 4.2929 | O3 | 1.3586 | 2.2620 | 2.2059 | 1.3789 | 2.1971 | 2.1030 | 3.2605 | O4 | 1.3586 | 2.2620 | 2.2059 | 2.1971 | 1.3789 | 3.2605 | 2.1030 | C5 | 2.2024 | 3.3481 | 1.3789 | 2.1971 | 1.3264 | 1.0736 | 2.2104 | C6 | 2.2024 | 3.3481 | 2.1971 | 1.3789 | 1.3264 | 2.2104 | 1.0736 | H7 | 3.2002 | 4.2929 | 2.1030 | 3.2605 | 1.0736 | 2.2104 | 2.8146 | H8 | 3.2002 | 4.2929 | 3.2605 | 2.1030 | 2.2104 | 1.0736 | 2.8146 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.131 | C1 | O4 | C6 | 107.131 | |
| O2 | C1 | O3 | 125.727 | O2 | C1 | O4 | 125.727 | |
| O3 | C1 | O4 | 108.546 | O3 | C5 | C6 | 108.596 | |
| O3 | C5 | H7 | 117.530 | O4 | C6 | C5 | 108.596 | |
| O4 | C6 | H8 | 117.530 | C5 | C6 | H8 | 133.874 | |
| C6 | C5 | H7 | 133.874 |