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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 | -340.314472 |
| Energy at 298.15K | |
| HF Energy | -339.360361 |
| Nuclear repulsion energy | 228.749799 |
| 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 | 3361 | 3361 | 0.08 | |||
| 2 | A1 | 1978 | 1978 | 639.21 | |||
| 3 | A1 | 1711 | 1711 | 3.89 | |||
| 4 | A1 | 1212 | 1212 | 172.70 | |||
| 5 | A1 | 1132 | 1132 | 9.17 | |||
| 6 | A1 | 917 | 917 | 32.13 | |||
| 7 | A1 | 750 | 750 | 3.34 | |||
| 8 | A2 | 818 | 818 | 0.00 | |||
| 9 | A2 | 570 | 570 | 0.00 | |||
| 10 | B1 | 801 | 801 | 7.17 | |||
| 11 | B1 | 729 | 729 | 75.58 | |||
| 12 | B1 | 236 | 236 | 1.31 | |||
| 13 | B2 | 3334 | 3334 | 8.46 | |||
| 14 | B2 | 1395 | 1395 | 50.28 | |||
| 15 | B2 | 1125 | 1125 | 124.54 | |||
| 16 | B2 | 1095 | 1095 | 0.50 | |||
| 17 | B2 | 914 | 914 | 1.39 | |||
| 18 | B2 | 538 | 538 | 0.02 |
| A | B | C |
|---|---|---|
| 0.30920 | 0.13947 | 0.09612 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.000 | 0.782 |
| O2 | 0.000 | 0.000 | 1.972 |
| O3 | 0.000 | 1.114 | -0.017 |
| O4 | 0.000 | -1.114 | -0.017 |
| C5 | 0.000 | 0.671 | -1.330 |
| C6 | 0.000 | -0.671 | -1.330 |
| H7 | 0.000 | 1.418 | -2.117 |
| H8 | 0.000 | -1.418 | -2.117 |
| C1 | O2 | O3 | O4 | C5 | C6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.1902 | 1.3708 | 1.3708 | 2.2162 | 2.2162 | 3.2278 | 3.2278 | O2 | 1.1902 | 2.2801 | 2.2801 | 3.3698 | 3.3698 | 4.3287 | 4.3287 | O3 | 1.3708 | 2.2801 | 2.2272 | 1.3855 | 2.2152 | 2.1222 | 3.2893 | O4 | 1.3708 | 2.2801 | 2.2272 | 2.2152 | 1.3855 | 3.2893 | 2.1222 | C5 | 2.2162 | 3.3698 | 1.3855 | 2.2152 | 1.3414 | 1.0855 | 2.2322 | C6 | 2.2162 | 3.3698 | 2.2152 | 1.3855 | 1.3414 | 2.2322 | 1.0855 | H7 | 3.2278 | 4.3287 | 2.1222 | 3.2893 | 1.0855 | 2.2322 | 2.8359 | H8 | 3.2278 | 4.3287 | 3.2893 | 2.1222 | 2.2322 | 1.0855 | 2.8359 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O3 | C5 | 107.030 | C1 | O4 | C6 | 107.030 | |
| O2 | C1 | O3 | 125.673 | O2 | C1 | O4 | 125.673 | |
| O3 | C1 | O4 | 108.654 | O3 | C5 | C6 | 108.643 | |
| O3 | C5 | H7 | 117.855 | O4 | C6 | C5 | 108.643 | |
| O4 | C6 | H8 | 117.855 | C5 | C6 | H8 | 133.502 | |
| C6 | C5 | H7 | 133.502 |