Table 2.
Predicted fundamentals of cis HOOOH and trans HOOOH, H18OOOH, H18O18O18OH, HOOOD, and DOOOD, in wavenumbers, based on the scaled quantum mechanical analysis of the Hessian from B3LYP/6-31G** calculations
| Molecule
|
Wavenumber, cm−1 | ||||||||
|---|---|---|---|---|---|---|---|---|---|
| ν1 | ν2 | ν3 | ν4 | ν5 | ν6 | ν7 | ν8 | ν9 | |
| H2O3-c | 3,522.0 | 3,518.7 | 1,359.9 | 1,329.5 | 900.7 | 768.0 | 485.5 | 418.4 | 190.4 |
| H2O3-t | 3,533.1 | 3,528.4 | 1,353.6 | 1,349.6 | 899.5 | 770.2 | 506.5 | 410.4 | 346.9 |
| (3,529.6) | (3,529.6) | (1,359.1) | (1,347.4) | (821.0) | (776.3) | (509.1) | (387.0) | (346.4) | |
| H18OOOH-t | 3,531.2 | 3,518.3 | 1,352.4 | 1,347.0 | 887.6 | 759.9 | 495.1 | 408.9 | 346.3 |
| (3,529.6) | (3,520.3) | (1,357.0) | (1,344.3) | (NR) | (768.0) | (NR) | (386.6) | (346.0) | |
| HO18OOH-t | 3,528.4 | 3,533.1 | 1,348.7 | 1,347.0 | 874.8 | 745.6 | 502.9 | 408.4 | 346.1 |
| H218O3-t | 3,521.1 | 3,516.4 | 1,344.8 | 1,343.8 | 848.3 | 726.1 | 480.3 | 405.6 | 344.8 |
| HO3D-t | 3,530.7 | 2,580.5 | 1,351.4 | 1,009.2 | 896.3 | 770.0 | 499.5 | 387.1 | 276.6 |
| (3,529.6) | (2,610.4) | (1,349.9) | (NR) | (814.6) | (772.0) | (NR) | (369.2) | (NR) | |
| D2O3-t | 2,582.2 | 2,579.0 | 1,013.6 | 1,004.2 | 892.8 | 769.8 | 492.6 | 317.1 | 252.8 |
| (2,610.4) | (2,610.4) | (1,007.3) | (NR) | (NR) | (762.6) | (NR) | (301.6) | (273.5) | |
The experimental data (2) are listed in parentheses for comparison (NR, not reported). The modes are as follows: ν1, symmetric OH stretch; ν2, antisymmetric OH stretch; ν3, antisymmetric HOO bend; ν4, symmetric HOOO bend; ν5, symmetric OO stretch; ν6, antisymmetric OO stretch; ν7, OOO bend; ν8, antisymmetric torsion; and ν9, symmetric torsion.