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

Compare vibrational frequencies in CCCBDB for C6H4F2 (1,4-difluorobenzene)

B3PW91/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3093 5 Ag 3088  
2 Ag 1578 -17 Ag 1595  
3 Ag 1273 23 Ag 1250  
4 Ag 1090 -50 Ag 1140  
5 Ag 797 -62 Ag 859  
6 Ag 403 -47 Ag 450  
7 Au 904 -41 Au 945  
8 Au 382 -38 Au 420  
9 B1g 770 -30 B1g 800  
10 B1u 3076 3 B1u 3073  
11 B1u 1475 -39 B1u 1514  
12 B1u 1226 -2 B1u 1228  
13 B1u 936 -78 B1u 1014  
14 B1u 690 -50 B1u 740  
15 B2g 880 -48 B2g 928  
16 B2g 649 -43 B2g 692  
17 B2g 333 -41 B2g 374  
18 B2u 3091 18 B2u 3073  
19 B2u 1357 -276 B2u 1633 or maybe 1431
20 B2u 1168 -138 B2u 1306  
21 B2u 1038 -47 B2u 1085  
22 B2u 301 -47 B2u 348  
23 B3g 3080 -5 B3g 3085  
24 B3g 1495 -122 B3g 1617  
25 B3g 1215 -70 B3g 1285  
26 B3g 589 -46 B3g 635  
27 B3g 388 -46 B3g 434  
28 B3u 760 -78 B3u 838  
29 B3u 464 -41 B3u 505  
30 B3u 140 -18 B3u 158  
The calculated vibrational frequencies were scaled by 0.885

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.