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

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

BLYP/STO-3G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3108 20 Ag 3088  
2 Ag 1558 -37 Ag 1595  
3 Ag 1263 13 Ag 1250  
4 Ag 1104 -36 Ag 1140  
5 Ag 788 -71 Ag 859  
6 Ag 404 -45 Ag 450  
7 Au 889 -56 Au 945  
8 Au 380 -40 Au 420  
9 B1g 758 -42 B1g 800  
10 B1u 3091 18 B1u 3073  
11 B1u 1468 -46 B1u 1514  
12 B1u 1232 4 B1u 1228  
13 B1u 934 -80 B1u 1014  
14 B1u 690 -50 B1u 740  
15 B2g 866 -62 B2g 928  
16 B2g 628 -64 B2g 692  
17 B2g 326 -48 B2g 374  
18 B2u 3106 33 B2u 3073  
19 B2u 1358 -275 B2u 1633 or maybe 1431
20 B2u 1171 -135 B2u 1306  
21 B2u 1047 -38 B2u 1085  
22 B2u 300 -48 B2u 348  
23 B3g 3094 9 B3g 3085  
24 B3g 1468 -149 B3g 1617  
25 B3g 1228 -57 B3g 1285  
26 B3g 591 -44 B3g 635  
27 B3g 389 -45 B3g 434  
28 B3u 743 -95 B3u 838  
29 B3u 456 -49 B3u 505  
30 B3u 137 -20 B3u 158  
The calculated vibrational frequencies were scaled by 0.9252

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.