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

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

B3LYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3098 10 Ag 3088  
2 Ag 1571 -24 Ag 1595  
3 Ag 1267 18 Ag 1250  
4 Ag 1094 -46 Ag 1140  
5 Ag 795 -64 Ag 859  
6 Ag 404 -46 Ag 450  
7 Au 906 -39 Au 945  
8 Au 384 -36 Au 420  
9 B1g 772 -28 B1g 800  
10 B1u 3081 8 B1u 3073  
11 B1u 1473 -41 B1u 1514  
12 B1u 1229 1 B1u 1228  
13 B1u 937 -77 B1u 1014  
14 B1u 689 -51 B1u 740  
15 B2g 882 -46 B2g 928  
16 B2g 647 -45 B2g 692  
17 B2g 332 -42 B2g 374  
18 B2u 3096 23 B2u 3073  
19 B2u 1356 -277 B2u 1633 or maybe 1431
20 B2u 1149 -157 B2u 1306  
21 B2u 1041 -44 B2u 1085  
22 B2u 299 -49 B2u 348  
23 B3g 3085 0 B3g 3085  
24 B3g 1489 -128 B3g 1617  
25 B3g 1222 -63 B3g 1285  
26 B3g 591 -44 B3g 635  
27 B3g 387 -47 B3g 434  
28 B3u 760 -78 B3u 838  
29 B3u 464 -41 B3u 505  
30 B3u 140 -17 B3u 158  
The calculated vibrational frequencies were scaled by 0.8924

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.