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

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

MP2/6-31+G**

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 ?a 699 -2389 Ag 3088  
2 ?a 605 -990 Ag 1595  
3 Ag 3100 1850 Ag 1250  
4 Ag 1574 434 Ag 1140  
5 Ag 1202 343 Ag 859  
6 Ag 1110 660 Ag 450  
7 Ag 815 -130 Au 945  
8 Ag 425 5 Au 420  
9 Au 831 31 B1g 800  
10 Au 378 -2695 B1u 3073  
11 B1g 740 -774 B1u 1514  
12 B1u 3087 1859 B1u 1228  
13 B1u 1466 452 B1u 1014  
14 B1u 1157 417 B1u 740  
15 B1u 974 46 B2g 928  
16 B2g 793 101 B2g 692  
17 B2g 394 20 B2g 374  
18 B2g 287 -2786 B2u 3073  
19 B2u 3099 1466 B2u 1633 or maybe 1431
20 B2u 1388 82 B2u 1306  
21 B2u 1361 276 B2u 1085  
22 B2u 1055 707 B2u 348  
23 B2u 324 -2761 B3g 3085  
24 B3g 3089 1472 B3g 1617  
25 B3g 1580 295 B3g 1285  
26 B3g 1240 605 B3g 635  
27 B3g 413 -21 B3g 434  
28 B3u 757 -81 B3u 838  
29 B3u 457 -48 B3u 505  
30 B3u 145 -13 B3u 158  
The calculated vibrational frequencies were scaled by 0.9406

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.