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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 | -340.384169 |
| Energy at 298.15K | |
| HF Energy | -339.413853 |
| Nuclear repulsion energy | 229.176570 |
| 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 | 3357 | 3190 | 0.00 | |||
| 2 | A1 | 1934 | 1838 | 592.37 | |||
| 3 | A1 | 1656 | 1574 | 2.20 | |||
| 4 | A1 | 1212 | 1152 | 166.65 | |||
| 5 | A1 | 1133 | 1077 | 11.32 | |||
| 6 | A1 | 902 | 857 | 36.62 | |||
| 7 | A1 | 741 | 704 | 1.97 | |||
| 8 | A2 | 771 | 732 | 0.00 | |||
| 9 | A2 | 567 | 539 | 0.00 | |||
| 10 | B1 | 779 | 740 | 2.50 | |||
| 11 | B1 | 704 | 669 | 91.32 | |||
| 12 | B1 | 238 | 227 | 1.44 | |||
| 13 | B2 | 3332 | 3167 | 9.27 | |||
| 14 | B2 | 1382 | 1313 | 30.19 | |||
| 15 | B2 | 1120 | 1064 | 72.41 | |||
| 16 | B2 | 1053 | 1001 | 71.12 | |||
| 17 | B2 | 907 | 862 | 0.01 | |||
| 18 | B2 | 531 | 505 | 0.00 |
| A | B | C |
|---|---|---|
| 0.31089 | 0.13967 | 0.09637 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.783 |
| O2 | 0.000 | 0.000 | 1.974 |
| O3 | 0.000 | 1.111 | -0.022 |
| O4 | 0.000 | -1.111 | -0.022 |
| C5 | 0.000 | 0.669 | -1.327 |
| C6 | 0.000 | -0.669 | -1.327 |
| H7 | 0.000 | 1.414 | -2.105 |
| H8 | 0.000 | -1.414 | -2.105 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1904 | 1.3718 | 1.3718 | 2.2141 | 2.2141 | 3.2157 | 3.2157 | O2 | 1.1904 | 2.2839 | 2.2839 | 3.3681 | 3.3681 | 4.3167 | 4.3167 | O3 | 1.3718 | 2.2839 | 2.2211 | 1.3780 | 2.2070 | 2.1049 | 3.2728 | O4 | 1.3718 | 2.2839 | 2.2211 | 2.2070 | 1.3780 | 3.2728 | 2.1049 | C5 | 2.2141 | 3.3681 | 1.3780 | 2.2070 | 1.3379 | 1.0768 | 2.2233 | C6 | 2.2141 | 3.3681 | 2.2070 | 1.3780 | 1.3379 | 2.2233 | 1.0768 | H7 | 3.2157 | 4.3167 | 2.1049 | 3.2728 | 1.0768 | 2.2233 | 2.8279 | H8 | 3.2157 | 4.3167 | 3.2728 | 2.1049 | 2.2233 | 1.0768 | 2.8279 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.255 | C1 | O4 | C6 | 107.255 | |
| O2 | C1 | O3 | 125.945 | O2 | C1 | O4 | 125.945 | |
| O3 | C1 | O4 | 108.110 | O3 | C5 | C6 | 108.689 | |
| O3 | C5 | H7 | 117.535 | O4 | C6 | C5 | 108.689 | |
| O4 | C6 | H8 | 117.535 | C5 | C6 | H8 | 133.776 | |
| C6 | C5 | H7 | 133.776 |