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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 | -340.286231 |
| Energy at 298.15K | |
| HF Energy | -339.345434 |
| Nuclear repulsion energy | 228.490777 |
| 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 | 3397 | 3172 | 0.23 | |||
| 2 | A1 | 1938 | 1810 | 719.21 | |||
| 3 | A1 | 1715 | 1602 | 3.61 | |||
| 4 | A1 | 1217 | 1137 | 152.99 | |||
| 5 | A1 | 1141 | 1066 | 43.02 | |||
| 6 | A1 | 914 | 853 | 34.14 | |||
| 7 | A1 | 746 | 696 | 3.83 | |||
| 8 | A2 | 786 | 734 | 0.00 | |||
| 9 | A2 | 544 | 508 | 0.00 | |||
| 10 | B1 | 774 | 722 | 1.26 | |||
| 11 | B1 | 715 | 668 | 100.75 | |||
| 12 | B1 | 227 | 212 | 1.32 | |||
| 13 | B2 | 3372 | 3149 | 10.07 | |||
| 14 | B2 | 1400 | 1308 | 36.70 | |||
| 15 | B2 | 1124 | 1049 | 143.93 | |||
| 16 | B2 | 1099 | 1026 | 0.07 | |||
| 17 | B2 | 909 | 849 | 0.95 | |||
| 18 | B2 | 527 | 493 | 0.02 |
| A | B | C |
|---|---|---|
| 0.31090 | 0.13837 | 0.09575 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.785 |
| O2 | 0.000 | 0.000 | 1.981 |
| O3 | 0.000 | 1.112 | -0.019 |
| O4 | 0.000 | -1.112 | -0.019 |
| C5 | 0.000 | 0.667 | -1.336 |
| C6 | 0.000 | -0.667 | -1.336 |
| H7 | 0.000 | 1.411 | -2.110 |
| H8 | 0.000 | -1.411 | -2.110 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1964 | 1.3718 | 1.3718 | 2.2238 | 2.2238 | 3.2205 | 3.2205 | O2 | 1.1964 | 2.2883 | 2.2883 | 3.3842 | 3.3842 | 4.3279 | 4.3279 | O3 | 1.3718 | 2.2883 | 2.2233 | 1.3906 | 2.2135 | 2.1125 | 3.2768 | O4 | 1.3718 | 2.2883 | 2.2233 | 2.2135 | 1.3906 | 3.2768 | 2.1125 | C5 | 2.2238 | 3.3842 | 1.3906 | 2.2135 | 1.3340 | 1.0733 | 2.2174 | C6 | 2.2238 | 3.3842 | 2.2135 | 1.3906 | 1.3340 | 2.2174 | 1.0733 | H7 | 3.2205 | 4.3279 | 2.1125 | 3.2768 | 1.0733 | 2.2174 | 2.8221 | H8 | 3.2205 | 4.3279 | 3.2768 | 2.1125 | 2.2174 | 1.0733 | 2.8221 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.221 | C1 | O4 | C6 | 107.221 | |
| O2 | C1 | O3 | 125.868 | O2 | C1 | O4 | 125.868 | |
| O3 | C1 | O4 | 108.264 | O3 | C5 | C6 | 108.647 | |
| O3 | C5 | H7 | 117.468 | O4 | C6 | C5 | 108.647 | |
| O4 | C6 | H8 | 117.468 | C5 | C6 | H8 | 133.885 | |
| C6 | C5 | H7 | 133.885 |