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

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

PBEPBE/3-21G*

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3029 -59 Ag 3088  
2 Ag 1546 -49 Ag 1595  
3 Ag 1240 -10 Ag 1250  
4 Ag 1114 -26 Ag 1140  
5 Ag 813 -46 Ag 859  
6 Ag 434 -16 Ag 450  
7 Au 934 -11 Au 945  
8 Au 423 3 Au 420  
9 B1g 783 -17 B1g 800  
10 B1u 3013 -60 B1u 3073  
11 B1u 1462 -52 B1u 1514  
12 B1u 1197 -31 B1u 1228  
13 B1u 968 -46 B1u 1014  
14 B1u 712 -28 B1u 740  
15 B2g 932 4 B2g 928  
16 B2g 708 16 B2g 692  
17 B2g 372 -2 B2g 374  
18 B2u 3026 -47 B2u 3073  
19 B2u 1345 -288 B2u 1633 or maybe 1431
20 B2u 1267 -39 B2u 1306  
21 B2u 1053 -32 B2u 1085  
22 B2u 307 -41 B2u 348  
23 B3g 3014 -71 B3g 3085  
24 B3g 1502 -115 B3g 1617  
25 B3g 1240 -45 B3g 1285  
26 B3g 618 -17 B3g 635  
27 B3g 403 -31 B3g 434  
28 B3u 821 -17 B3u 838  
29 B3u 500 -5 B3u 505  
30 B3u 152 -6 B3u 158  
The calculated vibrational frequencies were scaled by 0.9535

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.