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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -341.004899 |
| Energy at 298.15K | |
| HF Energy | -340.645530 |
| Nuclear repulsion energy | 229.315563 |
| 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 | 3342 | 3342 | 0.05 | |||
| 2 | A1 | 1928 | 1928 | 615.60 | |||
| 3 | A1 | 1666 | 1666 | 2.65 | |||
| 4 | A1 | 1195 | 1195 | 145.90 | |||
| 5 | A1 | 1123 | 1123 | 21.93 | |||
| 6 | A1 | 895 | 895 | 33.60 | |||
| 7 | A1 | 743 | 743 | 2.91 | |||
| 8 | A2 | 818 | 818 | 0.00 | |||
| 9 | A2 | 575 | 575 | 0.00 | |||
| 10 | B1 | 781 | 781 | 1.05 | |||
| 11 | B1 | 718 | 718 | 88.41 | |||
| 12 | B1 | 240 | 240 | 1.10 | |||
| 13 | B2 | 3317 | 3317 | 9.43 | |||
| 14 | B2 | 1368 | 1368 | 31.03 | |||
| 15 | B2 | 1104 | 1104 | 99.17 | |||
| 16 | B2 | 1025 | 1025 | 40.86 | |||
| 17 | B2 | 900 | 900 | 0.11 | |||
| 18 | B2 | 528 | 528 | 0.02 |
| A | B | C |
|---|---|---|
| 0.31245 | 0.13949 | 0.09644 |
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 | 1.973 |
| O3 | 0.000 | 1.109 | -0.022 |
| O4 | 0.000 | -1.109 | -0.022 |
| C5 | 0.000 | 0.665 | -1.329 |
| C6 | 0.000 | -0.665 | -1.329 |
| H7 | 0.000 | 1.407 | -2.105 |
| H8 | 0.000 | -1.407 | -2.105 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1869 | 1.3722 | 1.3722 | 2.2178 | 2.2178 | 3.2161 | 3.2161 | O2 | 1.1869 | 2.2826 | 2.2826 | 3.3688 | 3.3688 | 4.3147 | 4.3147 | O3 | 1.3722 | 2.2826 | 2.2177 | 1.3805 | 2.2039 | 2.1048 | 3.2669 | O4 | 1.3722 | 2.2826 | 2.2177 | 2.2039 | 1.3805 | 3.2669 | 2.1048 | C5 | 2.2178 | 3.3688 | 1.3805 | 2.2039 | 1.3308 | 1.0738 | 2.2133 | C6 | 2.2178 | 3.3688 | 2.2039 | 1.3805 | 1.3308 | 2.2133 | 1.0738 | H7 | 3.2161 | 4.3147 | 2.1048 | 3.2669 | 1.0738 | 2.2133 | 2.8147 | H8 | 3.2161 | 4.3147 | 3.2669 | 2.1048 | 2.2133 | 1.0738 | 2.8147 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.351 | C1 | O4 | C6 | 107.351 | |
| O2 | C1 | O3 | 126.090 | O2 | C1 | O4 | 126.090 | |
| O3 | C1 | O4 | 107.820 | O3 | C5 | C6 | 108.739 | |
| O3 | C5 | H7 | 117.554 | O4 | C6 | C5 | 108.739 | |
| O4 | C6 | H8 | 117.554 | C5 | C6 | H8 | 133.707 | |
| C6 | C5 | H7 | 133.707 |