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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 | -340.895738 |
| Energy at 298.15K | |
| HF Energy | -340.583057 |
| Nuclear repulsion energy | 228.579535 |
| 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 | 3352 | 3213 | 0.23 | |||
| 2 | A1 | 1932 | 1852 | 594.57 | |||
| 3 | A1 | 1676 | 1607 | 3.07 | |||
| 4 | A1 | 1191 | 1141 | 150.61 | |||
| 5 | A1 | 1119 | 1072 | 9.96 | |||
| 6 | A1 | 893 | 856 | 32.64 | |||
| 7 | A1 | 740 | 709 | 2.60 | |||
| 8 | A2 | 814 | 780 | 0.00 | |||
| 9 | A2 | 578 | 554 | 0.00 | |||
| 10 | B1 | 778 | 746 | 1.28 | |||
| 11 | B1 | 715 | 685 | 76.86 | |||
| 12 | B1 | 243 | 233 | 1.00 | |||
| 13 | B2 | 3326 | 3188 | 9.49 | |||
| 14 | B2 | 1366 | 1310 | 34.77 | |||
| 15 | B2 | 1102 | 1056 | 95.06 | |||
| 16 | B2 | 1036 | 993 | 32.60 | |||
| 17 | B2 | 902 | 864 | 0.15 | |||
| 18 | B2 | 524 | 502 | 0.00 |
| A | B | C |
|---|---|---|
| 0.30955 | 0.13890 | 0.09588 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.786 |
| O2 | 0.000 | 0.000 | 1.979 |
| O3 | 0.000 | 1.114 | -0.022 |
| O4 | 0.000 | -1.114 | -0.022 |
| C5 | 0.000 | 0.669 | -1.331 |
| C6 | 0.000 | -0.669 | -1.331 |
| H7 | 0.000 | 1.416 | -2.115 |
| H8 | 0.000 | -1.416 | -2.115 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1930 | 1.3757 | 1.3757 | 2.2197 | 2.2197 | 3.2279 | 3.2279 | O2 | 1.1930 | 2.2897 | 2.2897 | 3.3765 | 3.3765 | 4.3318 | 4.3318 | O3 | 1.3757 | 2.2897 | 2.2273 | 1.3823 | 2.2117 | 2.1150 | 3.2832 | O4 | 1.3757 | 2.2897 | 2.2273 | 2.2117 | 1.3823 | 3.2832 | 2.1150 | C5 | 2.2197 | 3.3765 | 1.3823 | 2.2117 | 1.3382 | 1.0829 | 2.2274 | C6 | 2.2197 | 3.3765 | 2.2117 | 1.3823 | 1.3382 | 2.2274 | 1.0829 | H7 | 3.2279 | 4.3318 | 2.1150 | 3.2832 | 1.0829 | 2.2274 | 2.8312 | H8 | 3.2279 | 4.3318 | 3.2832 | 2.1150 | 2.2274 | 1.0829 | 2.8312 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.189 | C1 | O4 | C6 | 107.189 | |
| O2 | C1 | O3 | 125.948 | O2 | C1 | O4 | 125.948 | |
| O3 | C1 | O4 | 108.103 | O3 | C5 | C6 | 108.759 | |
| O3 | C5 | H7 | 117.661 | O4 | C6 | C5 | 108.759 | |
| O4 | C6 | H8 | 117.661 | C5 | C6 | H8 | 133.579 | |
| C6 | C5 | H7 | 133.579 |