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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at CCSD(T)=FULL/cc-pV(T+d)Z
Calculated values were scaled by 0.9591.

Species Name mode int rot Symmetry Experiment Theory difference ratio
OClO Chlorine dioxide 1 A1 946 1658 712 0.570
OClO Chlorine dioxide 2 A1 448 305 -142 1.466
OClO Chlorine dioxide 3 B2 1110 1722 612 0.645
S3 Sulfur trimer 2 A1 281 569 288 0.494
SiH3Cl chlorosilane 5 E 954 2194 1240 0.435
OPCl Phosphorus oxychloride 2 A' 308 495 187 0.622
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.640
H2POH Phosphinous acid 9 A" 375 256 -119 1.467
SNO Nitrogen oxide sulfide 3 A' 792 486 -307 1.631