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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 | -340.252141 |
| Energy at 298.15K | |
| HF Energy | -339.335842 |
| Nuclear repulsion energy | 228.208884 |
| 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 | 3411 | 3194 | 0.16 | |||
| 2 | A1 | 1936 | 1813 | 547.51 | |||
| 3 | A1 | 1683 | 1576 | 1.72 | |||
| 4 | A1 | 1216 | 1139 | 133.52 | |||
| 5 | A1 | 1142 | 1070 | 27.99 | |||
| 6 | A1 | 899 | 842 | 36.43 | |||
| 7 | A1 | 737 | 690 | 1.54 | |||
| 8 | A2 | 773 | 724 | 0.00 | |||
| 9 | A2 | 556 | 520 | 0.00 | |||
| 10 | B1 | 765 | 717 | 0.25 | |||
| 11 | B1 | 706 | 662 | 82.34 | |||
| 12 | B1 | 243 | 228 | 1.40 | |||
| 13 | B2 | 3386 | 3171 | 8.47 | |||
| 14 | B2 | 1397 | 1308 | 23.82 | |||
| 15 | B2 | 1120 | 1049 | 63.73 | |||
| 16 | B2 | 1069 | 1001 | 77.77 | |||
| 17 | B2 | 902 | 845 | 0.68 | |||
| 18 | B2 | 520 | 487 | 0.03 |
| A | B | C |
|---|---|---|
| 0.30971 | 0.13800 | 0.09546 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.787 |
| O2 | 0.000 | 0.000 | 1.988 |
| O3 | 0.000 | 1.114 | -0.024 |
| O4 | 0.000 | -1.114 | -0.024 |
| C5 | 0.000 | 0.669 | -1.335 |
| C6 | 0.000 | -0.669 | -1.335 |
| H7 | 0.000 | 1.410 | -2.110 |
| H8 | 0.000 | -1.410 | -2.110 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.2006 | 1.3779 | 1.3779 | 2.2244 | 2.2244 | 3.2221 | 3.2221 | O2 | 1.2006 | 2.2995 | 2.2995 | 3.3888 | 3.3888 | 4.3337 | 4.3337 | O3 | 1.3779 | 2.2995 | 2.2280 | 1.3842 | 2.2125 | 2.1072 | 3.2743 | O4 | 1.3779 | 2.2995 | 2.2280 | 2.2125 | 1.3842 | 3.2743 | 2.1072 | C5 | 2.2244 | 3.3888 | 1.3842 | 2.2125 | 1.3372 | 1.0729 | 2.2183 | C6 | 2.2244 | 3.3888 | 2.2125 | 1.3842 | 1.3372 | 2.2183 | 1.0729 | H7 | 3.2221 | 4.3337 | 2.1072 | 3.2743 | 1.0729 | 2.2183 | 2.8191 | H8 | 3.2221 | 4.3337 | 3.2743 | 2.1072 | 2.2183 | 1.0729 | 2.8191 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.284 | C1 | O4 | C6 | 107.284 | |
| O2 | C1 | O3 | 126.055 | O2 | C1 | O4 | 126.055 | |
| O3 | C1 | O4 | 107.890 | O3 | C5 | C6 | 108.771 | |
| O3 | C5 | H7 | 117.547 | O4 | C6 | C5 | 108.771 | |
| O4 | C6 | H8 | 117.547 | C5 | C6 | H8 | 133.682 | |
| C6 | C5 | H7 | 133.682 |