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

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

MP2/CEP-31G

Frequency in cm-1
  Calculated   Experimental
Mode Number Symmetry Frequency diff Symmetry Frequency Comment
1 Ag 3117 29 Ag 3088  
2 Ag 1548 -47 Ag 1595  
3 Ag 1148 -101 Ag 1250  
4 Ag 1122 -18 Ag 1140  
5 Ag 781 -77 Ag 859  
6 Ag 412 -38 Ag 450  
7 Au 864 -81 Au 945  
8 Au 404 -16 Au 420  
9 B1g 778 -22 B1g 800  
10 B1u 3088 15 B1u 3073  
11 B1u 1444 -70 B1u 1514  
12 B1u 1112 -116 B1u 1228  
13 B1u 982 -32 B1u 1014  
14 B1u 662 -78 B1u 740  
15 B2g 825 -103 B2g 928  
16 B2g 524 -168 B2g 692  
17 B2g 339 -35 B2g 374  
18 B2u 3116 43 B2u 3073  
19 B2u 1357 -276 B2u 1633 or maybe 1431
20 B2u 1335 29 B2u 1306  
21 B2u 1062 -23 B2u 1085  
22 B2u 304 -44 B2u 348  
23 B3g 3091 6 B3g 3085  
24 B3g 1568 -49 B3g 1617  
25 B3g 1264 -21 B3g 1285  
26 B3g 601 -34 B3g 635  
27 B3g 395 -39 B3g 434  
28 B3u 789 -49 B3u 838  
29 B3u 452 -53 B3u 505  
30 B3u 147 -10 B3u 158  
The calculated vibrational frequencies were scaled by 0.9663

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.