calculated rovib spectral data for cis and trans HOCO at 296 K - J Phys Chem A Paper The Rovibrational Spectra of trans- and cis- HOCO, Calculated by MULTIMODE with ab initio Potential Energy and Dipole Moment Surfaces Stuart Carter, Yimin Wang and Joel M. Bowman∗

The Rovibrational Spectra of trans- and cis- HOCO, Calculated by MULTIMODE with ab initio Potential Energy and Dipole Moment Surfaces Stuart Carter, Yimin Wang and Joel M. Bowman∗ Supporting Information Description The two files ‘trans296’ and cis296” are all spectral line intensities, as described in the paper, for trans and cis-HOCO, respectively at 296 K as a function of increasing transition energy, as shown in Figures 1 and 2 of the paper. Each record in the files has a header with labels J" (N1,N2,N3,N4,N5,N6)" Ka" Kc" S E" J' (N1,N2,N3,N4,N5,N6)' Ka' Kc' E' E'-E" R^2(AU) R^2(DEBYE^2) S(1/ATM/CM2) S(CM/MOLE) (P,Q,R?) followed by the corresponding data. Each record is separated by ************************************************** All quantities denoted with “ are for the initial state and those denoted with ‘ are for the final state. All energies, E” or E’ are in cm^-1. J K_a K_c are standard rotation quantum numbers, N1, etc. are labels for vibrational states corresponding to the normal modes in order of increasing energy, WITH THE EXCEPTION OF N6. This is a label for the delocalized torsion mode. Here is the convention. N6 = 0 is the ground torsion state of trans, N6=1 is the first excited torsion state of trans then for trans the sequence continues at N6=3, 5, 7, 9 etc for the first overtone, second overtone etc of trans. N6=2 denotes the ground torsion state of cis. (This is what is shown below). Then N6=4,6,8, 10… denote excited cis torsions. At some value of N6 we start to see delocalized states. (See Wang, Y.; Carter, S.; Bowman, J. M. Variational Calculations Of Vibrational Energies and IR Spectra of trans- and cis-HOCO Using New ab initio Potential Energy and Dipole Moment Surfaces. J. Phys. Chem. A 2013, 117, 9343–9352. for a discussion of these.) All data refer to the ground vibrational of cis or trans-HOCO for a range of J from 0 to 9 inclusive. Note the quantum assignments (N1,N2,N3,N4,N5,N6)' for final states is just a rough guide. In the example below 0 0 0 0 0 2 represents the ground vibrational state of cis-HOCO S is a symmetry label which here is always 1 and so can be basically ignored. The third line is the transition energy, E’-E”, R^2 and S in two sets of units. These are directly from eq. (1) of the paper, E” corresponds to E_r and E’-E” to <i>n</i>_i of that equation. Finally a label for the type of rotational branch is given. *************************************************************** 1 0 0 0 0 0 2 0 1 1 552.4591791570921 1 0 0 0 0 0 2 1 0 556.8613154782342 4.402136321142166 0.3578071515953164 2.311301415783682 0.151578443037134 6.1136425631820724E-021 Q