PDM (Debye)  and Te (cm^-1) and Re (Ang) vs SO treament and basis set (data plotted in Fig 2 and Fig S3)

                   1         2         3         4         5         6         7 
PDM X AV5Z      -1.6358   -1.3041   -1.4545   -1.4781   -1.4809   -1.4917   -1.4814
PDM X AVQZ      -1.6528   -1.3254   -1.4718   -1.4948   -1.4976   -1.5075   -1.4927
PDM A AV5Z      -0.9063   -0.9155   -0.8594   -0.8484   -0.8633   -0.8627   -0.8884
PDM A AVQZ      -0.9065   -0.9117   -0.8412   -0.8458   -0.8595   -0.8447   -0.8752
PDM a AV5Z                -1.7849   -1.8587   -1.8627   -1.8910   -1.9336   -1.9952
PDM a AVQZ                -1.7927   -1.8648   -1.8692   -1.8964   -1.9358   -1.9900           
----------------------------------------------------------------------------
Re X  AV5Z       2.1404    2.1395    2.1451    2.1453    2.1450    2.1444    2.1362
Re X  AVQZ       2.1431    2.1421    2.1477    2.1478    2.1476    2.1471    2.1394
Re A  AV5Z       2.1442    2.1343    2.1395    2.1397    2.1392    2.1382    2.1369
Re A  AVQZ       2.1477    2.1386    2.1441    2.1442    2.1436    2.1429    2.1403
Re a  AV5Z                 2.1038    2.1102    2.1098    2.1098    2.1090    2.0929
Re a  AVQZ                 2.1070    2.1129    2.1131    2.1131    2.1117    2.0961
----------------------------------------------------------------------------
Te A -> X AV5Z  37712.5   38251.2   38315.9   38346.6   38388.3   38424.7   38487.9
Te A -> X AVQZ  37574.2   38225.6   38297.1   38320.7   38359.1   38402.6   38447.6
----------------------------------------------------------------------------
Experiment    38253.02764
----------------------------------------------------------------------------

