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IV.C.1. (XIII.D.1.)

Compare vibrational frequencies in CCCBDB for C2Cl4 (Tetrachloroethylene)

MP2/LANL2DZ

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 1418 -153 Ag 1571  
2 Ag 371 -76 Ag 447  
3 Ag 211 -26 Ag 237  
4 Au 93 -17 Au 110  
5 B1u 659 -118 B1u 777  
6 B1u 284 -26 B1u 310  
7 B2g 497 -15 B2g 512  
8 B2u 781 -127 B2u 908  
9 B2u 156 -20 B2u 176  
10 B3g 888 -112 B3g 1000  
11 B3g 309 -38 B3g 347  
12 B3u 272 -16 B3u 288  
The calculated vibrational frequencies were scaled by 0.9631

See section XIII.C.3 List or set vibrational scaling factors to change the scale factors used here.
See section III.B.3.c Calculate a vibrational scaling factor for a set of molecules to determine the least squares best scaling factor.
See section III.B.3.b List of vibrational scaling factors and their uncertainties for information on where the above scaling factor is from.